Application – Page 36

2-amino-4,6-dihydroxypyrimidine

Published by BDMAEE on 2024-05-17 | Permalink

2-amino-4,6-dihydroxypyrimidine structural formula

Structural formula

Business number	0176
Molecular formula	C4H5N3O2
Molecular weight	127
label	2-Amino-4,6-pyrimidinediol

Numbering system

CAS number:56-09-7

MDL number:MFCD00006094

EINECS number:200-256-5

RTECS number:UW7361000

BRN number:510297

PubChem number:24890936

Physical property data

1. Properties: White amorphous powder

2. Density (g/mL, 25/4℃): Undetermined

3. Relative vapor density (g/mL, air=1): Not determined

4. Melting point (decomposition, ºC): 330

5. Boiling point (ºC, normal pressure): Not determined Determined

6. Boiling point (ºC, 5.2kPa): Not determined

7. Refractive index: Not determined

8. Flash point (ºC): Not determined Determined

9. Specific rotation (º): Undetermined

10. Autoignition point or ignition temperature (ºC): Undetermined

11. Vapor Pressure (kPa, 25ºC): Undetermined

12. Saturated vapor pressure (kPa, 60ºC): Undetermined

13. Heat of combustion (KJ/mol): Undetermined

p>

14. Critical temperature (ºC): Undetermined

15. Critical pressure (KPa): Undetermined

16. Oil-water (octanol/water) partition coefficient Logarithmic value of p>

19. Solubility: Insoluble in water, insoluble in common organic solvents, soluble in alkaline aqueous solutions, absorbing water in humid air.

Toxicological data

Ecological data

None

Molecular structure data

1. Molar refractive index: 30.43

2. Molar volume (cm³/mol): 75.0

3. Isotonic specific volume (90.2K ): 251.4

4. Surface tension (dyne/cm): 126.1

5. Polarizability (10^-24cm³): 12.06

Compute chemical data

1. Hydrophobic parameter calculation reference value (XlogP): -1.4

2. Number of hydrogen bond donors: 3

3. Number of hydrogen bond acceptors: 4

p>

4. Number of rotatable chemical bonds: 0

5. Number of tautomers: 5

6. Topological molecular polar surface area (TPSA): 87.7

7. Number of heavy atoms: 9

8. Surface charge: 0

9. Complexity: 206

10. Isotopic atoms Number��: 0

11. Determine the number of atomic stereocenters: 0

12. Uncertain number of atomic stereocenters: 0

13. Determine chemical bonds Number of stereocenters: 0

14. Number of stereocenters of uncertain chemical bonds: 0

15. Number of covalent bond units: 1

Properties and stability

None

Storage method

Stored sealed and protected from light.

Synthesis method

The preparation method is to add sodium ethoxide and diethyl malonate into the reaction kettle, then add guanidine nitrate, stir, and heat to reflux for 7 hours, cool to room temperature and discharge, the filtrate is distilled to recover absolute ethanol, and filtered The cake is then put into the water washing kettle, stirred with water, and heated to 80°C. After it is completely dissolved, slowly add concentrated hydrochloric acid, adjust the pH value to neutral, filter and discharge the material to obtain the finished product.

Purpose

2-Amino-4,6-dihydroxypyrimidine is an intermediate for the preparation of 2-amino-4,6-dimethoxypyrimidine, which can be used to produce sulfonylurea herbicides such as bensulfuron-methyl and pyridine. Cisulfuron-methyl, nicosulfuron-methyl, etc.

Used as an intermediate for the herbicides bensulfuron-methyl and pyrazosulfuron-methyl.

Important pharmaceutical intermediates.

Used for the synthesis of ADCP, ACMP, and ADMP.

cordycepin

Published by BDMAEE on 2024-05-17 | Permalink

Cordyceps sinensis structural formula

Structural formula

Business number	01HA
Molecular formula	C10H13N5O3
Molecular weight	251.24
label	cordycepin, 3′-deoxyadenosine, Cordyceps products, cordycepin militaris, Cordyceps mycelium, 3-deoxyacylglycoside, 3′-Deoxyadenosine, 3′-Deoxy-D-adenosine, 9-Cordyceposidoadenine

Numbering system

CAS number:73-03-0

MDL number:MFCD00037998

EINECS number:200-791-4

RTECS number:AU7358610

BRN number:35194

PubChem number:24892611

Physical property data

1. Character:Needle crystal

2. Density (g/mL,25/4℃): Unsure

3. Relative vapor density (g/mL,AIR=1): Unsure

4. Melting point (ºC):225-226

5. Boiling point (ºC,Normal pressure): Uncertain

6. Boiling point (ºC, 5.2 kPa): Unsure

7. Refractive index:Not sure

8. Flash Point (ºC): Unsure

9. Specific rotation (º): [α]D20 －47°,[α]D27－42°
10. Autoignition point or ignition temperature (ºC): Unsure

11. Vapor pressure (kPa,25 ºC): Unsure

12. Saturated vapor pressure (kPa,60 ºC): Unsure

13. Heat of combustion (KJ/mol): Unsure

14. Critical temperature (ºC): Unsure

15. Critical pressure (KPa): Unsure

16. oil and water ( Octanol/water) Log value of partition coefficient: Uncertain

17. Explosion limit (%,V/V): Unsure

18. Lower explosion limit (%,V/V): Unsure

19. Solubility: soluble in water.

Toxicological data

Reproduction: mouse abdominal cavity TDLo：80 mg/kgSEX/DURATION : female 7 day(s) after conception;

Mutagenic:MicroorganismsMutation Testing System：25 mg/L; Non-mammalian liver mutation testing system：100 umol /L; Human fibroblastDNADamage detection system：500 umol/L ;

Ecological data

None

Molecular structure data

1. Molar refractive index:59.10

2. Moore Volume (m³/mol): 130.8

3. isotonic specific volume (90.2K):407.1

4. Surface Tension (dyne/cm):93.6

5. Polarizability（10^-24cm³): 23.43

Compute chemical data

1. Reference value for hydrophobic parameter calculation (XlogP): None

2. Number of hydrogen bond donors: 3

3. Number of hydrogen bond acceptors: 7

4. Number of rotatable chemical bonds: 2

5. Number of tautomers: 3

6. Topological molecule polar surface area 119

7. Number of heavy atoms: 18

8. Surface charge: 0

9. Complexity: 307

10. Number of isotope atoms: 0

11. Determine the number of atomic stereocenters: 3

12. Uncertain number of atomic stereocenters: 0

13. Determine the number of chemical bond stereocenters: 0

14. Number of uncertain chemical bond stereocenters: 0

15. Number of covalent bond units: 1

Properties and stability

None

Storage method

This product should be sealed in0Store dry and below ℃.

Synthesis method

[ Cordyceps militaris (L.)Link] can also be chemically synthesized or biosynthesized

Purpose

For biochemical research, inhibitors of ribonucleic acid synthesis.

2-Mercaptothiazoline

Published by BDMAEE on 2024-05-17 | Permalink

2-mercaptothiazoline structural formula

Structural formula

Business number	02BA
Molecular formula	C3H3NS2
Molecular weight	119.21
label	2-mercapto-2-thiazoline, 2-Thiazoline-2-thiol, 1,3-Thiazolidine-2-thione

Numbering system

CAS number:96-53-7

MDL number:MFCD00126013

EINECS number:202-512-1

RTECS number:XJ6122000

BRN number:106332

PubChem number:24897083

Physical property data

1. Properties: light brown or white solid with foul odor.

2. Density (g/mL, 20℃): Undetermined

3. Relative vapor density (g/mL, air=1): Undetermined

4. Melting point (ºC): 105-107

5. Boiling point (ºC, normal pressure): Undetermined

6. Boiling point (ºC, kPa): Undetermined

7. Refractive index: Undetermined

8. Flash point (ºC): Undetermined

9. Specific rotation (º): Undetermined

7. p>

10. Autoignition point or ignition temperature (ºC): Not determined

11. Vapor pressure (mmHg,ºC): Not determined

12. Saturated vapor pressure (kPa, ºC): Undetermined

13. Heat of combustion (KJ/mol): Undetermined

14. Critical temperature (ºC): Undetermined

15. Critical pressure (KPa): Undetermined

16. Log value of oil-water (octanol/water) distribution coefficient: Undetermined

17. Explosion upper limit (%, V /V): Undetermined

18. Lower explosion limit (%, V/V): Undetermined

19. Solubility: Dissolved in CH₂ Cl₂ and most polar organic solvents. Usually used in CH₂Cl₂.

Toxicological data

1. Acute toxicity:

Rat oral LD50: 300mg/kg;

Rat peritoneal cavity LDL0: 500mg/kg;

Small Rat oral LDL0: 710mg/kg;

Mouse peritoneal cavity LD50: 200mg/kg;

Ecological data

This substance is slightly hazardous to water.

Molecular structure data

1. Molar refractive index: 30.90

2. Molar volume (cm³/mol): 84.7

3. Isotonic specific volume (90.2K ): 233.0

4. Surface tension (dyne/cm): 57.2

5. Polarizability (10-24cm3): 12.25

Compute chemical data

1. Reference value for hydrophobic parameter calculation (XlogP): 0.9

2. Number of hydrogen bond donors: 1

3. Number of hydrogen bond acceptors: 2

4. Number of rotatable chemical bonds: 0

5. Number of tautomers: 2

6. Topological molecule polar surface area 69.4

7. Number of heavy atoms: 6

8. Surface charge: 0

9. Complexity: 71.2

10.Number of isotope atoms: 0

11. Determine the number of atomic stereocenters: 0

12. Uncertain number of atomic stereocenters: 0

13. Determine Number of stereocenters of chemical bonds: 0

14. Number of stereocenters of uncertain chemical bonds: 0

15. Number of covalent bond units: 1

Properties and stability

1. Avoid contact with oxides.

2. Stable to air and moisture. Since its derivatives display a variety of biological activities, handling and use in a fume hood is recommended.

Storage method

1. Store in a cool, ventilated warehouse. Keep away from fire and heat sources. Keep container tightly sealed. should be kept away from oxidizer, do not store together. Equipped with the appropriate variety and quantity of fire equipment. Suitable materials should be available in the storage area to contain spills.

Synthesis method

Prepared by aminoethyl sulfate and carbon disulfide under base catalysis^[1].

Purpose

1. Used as acid bright copper plating additive and pharmaceutical intermediate.

2. The role of 1,3-thiazolidine-2-thione in organic synthesis is mainly expressed through the amide derivatives generated by its reaction with carboxylic acid or acid halide. When 1,3-thiazolidine-2-thione generates amide derivatives, the reactivity of the acyl group is activated. For example: amides can be selectively reduced by DIBAL-H to produce the corresponding aldehydes, or reduced by NaBH₄ in the presence of other ester groups or amides to produce the corresponding alcohols^[2]. But these functions have been covered by other reaction reagents and conditions. Currently, 1,3-thiazolidine-2-thioneamide derivatives are mainly used as selective acylating reagents for amino and hydroxyl groups.

1,3-thiazolidine-2-thione and carboxylic acid can form amides in the presence of the condensation reagent DCC, or can also form amides with acid halides in the presence of triethylamine and DMAP. The generated amide derivatives and amino compounds can be left at room temperature under neutral conditions or heated together to make 1,3-thiazolidine-2-thione leave and generate new amides. This reaction is also often used in the reaction of macrocyclic compounds, generally giving very satisfactory yields ^[3]. If there are different functional groups, it also shows a high degree of chemical selectivity (Formula 1~Formula 3)^[4,5].

1,3-thiazolidine- The corresponding ester ^[6~8] can be easily obtained by co-heating 2-thione amide derivatives with alcohol. A high degree of regioselectivity can be achieved using this method when different alcohols are present simultaneously. The selectivity is determined on the one hand by the steric hindrance of the acyl segment in the amide derivative, with tert-pentanoyl giving the best results. On the other hand, it depends on the type of hydroxyl group, and the order of activity is primary alcohol > secondary alcohol > phenol (Formula 4, Formula 5) ^[7,8].

2,4-diamino-6-hydroxypyrimidine

Published by BDMAEE on 2024-05-17 | Permalink

2,4-diamino-6-hydroxypyrimidine structural formula

Structural formula

Business number	0175
Molecular formula	C4H6N4O
Molecular weight	126.12
label	2,4-Diamino-6-hydroxypyrimidine, 2,6-Diamino-4-pyrimidinol, 2,6-Diamino-4-pyrimidinone, Heterocyclic compounds

Numbering system

CAS number:56-06-4

MDL number:MFCD00149408

EINECS number:200-254-4

RTECS number:None

BRN number:125006

PubChem number:24278824

Physical property data

1. Properties: Yellow needle-like crystals

2. Density (g/mL, 25/4℃): Undetermined

3. Relative vapor density (g/mL , air=1): Undetermined

4. Melting point (ºC): 260~270

5. Boiling point (ºC, normal pressure): Undetermined

6. Boiling point (ºC, 5.2kPa): Undetermined

7. Refractive index: Undetermined

8. Flash point (ºC): Undetermined

9. Specific rotation (º): Undetermined

10. Autoignition point or ignition temperature (ºC): Undetermined

11. Vapor pressure (kPa, 25ºC): Undetermined

12. Saturated vapor pressure (kPa, 60ºC): Undetermined

13. Heat of combustion (KJ/mol): Undetermined

14. Critical temperature (ºC): Undetermined

15. Critical pressure (KPa): Undetermined

16. Log value of oil-water (octanol/water) partition coefficient: Undetermined

17. Explosion upper limit (%, V/V): Undetermined

18. Explosion lower limit (%, V/V): Undetermined

19. Solubility: Not determined

Toxicological data

None

Ecological data

None

Molecular structure data

1. Molar refractive index: 32.78

2. Molar volume (cm³/mol): 78.8

3. Isotonic specific volume (90.2K ): 262.2

4. Surface tension (dyne/cm): 122.2

5. Polarizability (10^-24cm³): 12.99

Compute chemical data

1. Hydrophobic parameter calculation reference value (XlogP): -1.8

2. Number of hydrogen bond donors: 3

3. Number of hydrogen bond acceptors: 4

4. Number of rotatable chemical bonds: 0

5. Number of tautomers: 17

6. Topological molecular polar surface area (TPSA): 93.5

7. Number of heavy atoms: 9

8. Surface charge: 0

9. Complexity: 205

10. Number of isotope atoms: 0

11. Determine the number of atomic stereocenters: 0

12. The number of uncertain atomic stereocenters: 0

13. The number of determined chemical bond stereocenters: 0

14. Uncertain chemical bond stereocenters Quantity: 0

15. Quantity of covalent bond units: 1

Properties and stability

Low toxicity. Operators should wear protective equipment to avoid contact with skin.

Storage method

This product should be sealed and stored away from light.

Plastic bag lined inside and woven bag packed outside. Store in a cool, ventilated, dry place, protected from sun and moisture, and away from fire and heat sources. When transporting, load and unload gently to avoid damage to the packaging.

Synthesis method

Heat and stir guanidine nitrate in sodium methoxide (or 50% NaOH) solution. After refluxing for half an hour, add methyl cyanoacetate dropwise and reflux for 2 hours. After the reaction is completed, heat and recover methanol. Heat water in the residue to dissolve it. When the temperature reaches 80°C, add acetic acid to adjust pH = 8 to precipitate product crystals. Cool to below 20°C, filter, wash and dry to obtain.

Purpose

For detection of nitrates and nitrites. Organic Synthesis. Pharmaceutical intermediates. It is used in the production of the drug Oncin-M, the antihypertensive drug Minadridine, and the anti-anemia drug folic acid.

N,N-diethyl-p-phenylenediamine

Published by BDMAEE on 2024-05-17 | Permalink

N,N-diethyl-p-phenylenediamine structural formula

Structural formula

Business number	025P
Molecular formula	C10H16N2
Molecular weight	164.25
label	4-diethylaminoaniline, p-Amino-N,N-diethylaniline, Diethyl p-phenylenediamine, N,N-diethyl-1,4-phenylenediamine, p-Amino-N,N-diethylaniline, Diethyl-N,N-p-phenylenediamine, 4-(Diethylamino)aniline, 4-Diethylaminoaniline, N,N-diethyl-p-phenylendiamine, DPD, 4-(Diethylamino)aniline, p-Amino-N,N-diethylaniline, N,N-Diethyl-1,4-phenylenediamine, developer

Numbering system

CAS number:93-05-0

MDL number:MFCD00007861

EINECS number:202-214-1

RTECS number:SS9275000

BRN number:879361

PubChem number:24855816

Physical property data

1. Properties: Light yellow liquid, changes color when exposed to light or air.

2. Density (g/mL, 25/4℃): 0.988

3. Relative vapor density (g/mL, air=1): Undetermined

4. Melting point (ºC): 23

5. Boiling point (ºC, normal pressure): 260-262

6. Boiling point (ºC, 5.2kPa): Undetermined

7. Refractive index: 1.571

8. Flash point (ºC): 139

9. Specific rotation (º): Undetermined

10. Autoignition point or ignition temperature (ºC): Undetermined

11. Vapor pressure (kPa, 25ºC): Undetermined

12. Saturated vapor pressure ( kPa, 60ºC): Undetermined

13. Heat of combustion (KJ/mol): Undetermined

14. Critical temperature (ºC): Undetermined

15. Critical pressure (KPa): Undetermined

16. Log value of oil-water (octanol/water) partition coefficient: Undetermined

17. Explosion upper limit (%, V/ V): Undetermined

18. Lower explosion limit (%, V/V): Undetermined

19. Solubility: Can be mixed with alcohol and ether, insoluble in water.

Toxicological data

None

Ecological data

None

Molecular structure data

1. Molar refractive index: 54.06

2. Molar volume (cm³/mol): 162.7

3. Isotonic specific volume (90.2K ): 414.7

4. Surface tension (dyne/cm): 42.1

5. Polarizability (10-24cm3): 21.43

Compute chemical data

1. Reference value for hydrophobic parameter calculation (XlogP): None

2. Number of hydrogen bond donors: 1

3. Number of hydrogen bond acceptors: 2

4. Number of rotatable chemical bonds: 3

5. Number of tautomers: none

6. Topological molecule polar surface area 29.3

7. Number of heavy atoms: 12

8. Surface charge: 0

9. Complexity: 113

10. Number of isotope atoms: 0

11. Determine the number of atomic stereocenters: 0

12. Uncertain number of atomic stereocenters: 0

13. Determine the number of chemical bond stereocenters: 0

14. Number of uncertain chemical bond stereocenters: 0

15. Number of covalent bond units: 1

Properties and stability

This product is toxic and may cause obvious allergic reactions on skin contact.

Storage method

1. This product is toxic. Toxic chemicals such as diethylaniline and sodium nitrite are used in the production process. Therefore, the equipment must be sealed and production personnel must wear protective gear when operating. Reactive materials should be prevented from direct contact with skin or inhalation of dust.

2. Packed in an iron drum lined with plastic bags and stored in a cool, dry place away from light. Store and transport according to regulations on toxic chemicals.

Synthesis method

Using N,N-diethylaniline as raw material, it is obtained through nitrosation, reduction and neutralization: the process is as follows: (1) Nitrosation: Add 150kg water, 35kg N,N-diethylaniline and 72kg to the kettle Hydrochloric acid, cool to 0°C. At 0-5°C, add 50% sodium nitrite solution (prepared to 100% 18.5kg). After adding, stir for half an hour and add 6kg of salt. Stir for 2h. Filter to obtain p-nitroso-N,N-diethylaniline. (2) Reduction and neutralization Add 150kg water and 11kg hydrochloric acid to the kettle. Stir, add 41kg of iron powder, cool to 15°C, and add nitrite at 20-25°C. After the addition is completed, add 5kg of iron powder and stir at 20-25°C for 3 hours. Add 7kg of sodium carbonate, stir for 15 minutes, and filter. The filter cake is washed with hot water. Add 50kg liquid alkali (30%) and 15kg salt to the filtrate and washing liquid, and let stand for layering. The upper material distillation kettle is distilled under reduced pressure at 120-150°C and a vacuum of 8kPa to collect the fractions to obtain p-amino-N,N-diethylaniline.

Purpose

Dye intermediates. Its hydrochloride and sulfate can be used as color photographic developers.

2-thiazolamine

Published by BDMAEE on 2024-05-17 | Permalink

2-thiazolamine structural formula

Structural formula

Business number	02B9
Molecular formula	C3H4N2S
Molecular weight	100.14
label	2-Aminothiazol

Numbering system

CAS number:96-50-4

MDL number:MFCD00005325

EINECS number:202-511-6

RTECS number:XJ2100000

BRN number:105738

PubChem number:24846344

Physical property data

1. Properties: White to yellow crystals, gradually turning dark brown when exposed to air, easily sublimating.

2. Density (g/mL, 20℃): Undetermined

3. Relative vapor density (g/mL, air=1): Undetermined

4. Melting point (ºC): 90

5. Boiling point (ºC, normal pressure): Undetermined

6. Boiling point (ºC, 1.46kPa): 140

7. Refractive index: Undetermined

8. Flash point (ºC): Undetermined

9. Specific rotation (º): Undetermined

10. Autoignition point or ignition temperature (ºC): Not determined

11. Vapor pressure (mmHg,ºC): Not determined

12. Saturated vapor pressure (kPa , ºC): Undetermined

13. Heat of combustion (KJ/mol): Undetermined

14. Critical temperature (ºC): Undetermined

15 . Critical pressure (KPa): Undetermined

16. Log value of oil-water (octanol/water) distribution coefficient: Undetermined

17. Explosion upper limit (%, V/V ): Undetermined

18. Lower explosion limit (%, V/V): Undetermined

19. Solubility: Slightly soluble in cold water, ethanol, easily soluble in hot water, Dilute inorganic acid.

Toxicological data

1. Acute toxicity: rat oral LD50: 480mg/kg; rat intravenous LD50: 570mg/kg; mouse peritoneal cavity LD50: 200mg/kg; cat oral LD50: 120mg/kg; rabbit oral LD50: 370mg /kg; guinea pig oral LDL0: 120mg/kg; 2. Other multiple dose toxicity: rabbit oral TDLo: 4500 mg/kg/56D-I; rabbit inhalation TCLo: 200 mg/m3/7H/61D-I; guinea pig inhalation TCLo: 200 mg/m3/7H/30D-I; TCLo inhaled by guinea pigs: 25mg/m3/7H/62D-I; 3. Mutagenicity: Mutant microorganism test: Bacteria – Salmonella typhimurium, 3333μg/plate; Mutant microorganism test : Klebsiella pneumoniae, 1mmol/L; mutation test of microorganisms: mouse lymphocytes, 1214mg/L; mutation test in mammalian body: mouse lymphocytes, 557mg/L;

Ecological data

This substance is slightly hazardous to water.

Molecular structure data

1. Molar refractive index: 26.96

2. Molar volume (cm³/mol): 74.4

3. Isotonic specific volume (90.2K ): 210.4

4. Surface tension (dyne/cm): 63.9

5. Polarizability (10-24cm3): 10.68

Compute chemical data

1.�Reference value for water parameter calculation (XlogP): None

2. Number of hydrogen bond donors: 1

3. Number of hydrogen bond acceptors: 3

4. Number of rotatable chemical bonds: 0

5. Number of tautomers: 2

6. Topological molecule polar surface area 67.2

7. Number of heavy atoms: 6

8. Surface charge: 0

9. Complexity: 48.1

10. Number of isotope atoms: 0

11. Determine the number of atomic stereocenters: 0

12. Uncertain number of atomic stereocenters: 0

13. Determine the number of chemical bond stereocenters: 0

14. Number of uncertain chemical bond stereocenters: 0

15. Number of covalent bond units: 1

Properties and stability

Avoid light. Avoid contact with strong oxidants, strong acids, acid chlorides, and acid anhydrides.

Storage method

Store in a cool, ventilated warehouse. Keep away from fire and heat sources. Keep container tightly sealed. They should be stored separately from oxidants, acids, and food chemicals, and avoid mixed storage. Equipped with the appropriate variety and quantity of fire equipment. Suitable materials should be available in the storage area to contain spills.

Synthesis method

It is obtained by the cyclization of thiourea and chloroacetaldehyde (or ethanol and chlorine, or α, β dichloroethyl ether). Add hot water, thiourea and α,β-dichloroethyl ether to the reactor. Reflux with stirring for 2h. Cool and add sodium hydroxide solution through the dropping funnel to make the solution alkaline and precipitate 2-aminothiazole crystals. Then add diethyl ether to dissolve. The ether layer was separated, washed with water, dried over anhydrous sodium sulfate, and the ether was evaporated to obtain crude product. Recrystallize with ethanol to obtain yellow crystals. The yield is 80% and the melting point is 90°C.

Purpose

Used to synthesize sulfathiazole and antithyroid drugs, and as an intermediate in organic synthesis.

2-methoxynaphthalene

Published by BDMAEE on 2024-05-17 | Permalink

2-Methoxynaphthalene Structural Formula

Structural formula

Business number	025N
Molecular formula	C11H10O
Molecular weight	158.2
label	B-naphthomethyl ether, β-naphthyl methyl ether, β-Methoxynaphthalene, β-naphthyl ether, 2-Naphthol methyl ether, Methyl-2-napthyl ether, artificial flavors, aromatic compounds

Numbering system

CAS number:93-04-9

MDL number:MFCD00004061

EINECS number:202-213-6

RTECS number:QJ9468750

BRN number:1859408

PubChem number:24848894

Physical property data

1. Properties: Colorless flaky crystals

2. Density (g/mL, 25/4℃): 1.072

3. Relative vapor density (g/mL , air=1): Undetermined

4. Melting point (ºC): 73~74

5. Boiling point (ºC, normal pressure): 27

6. Boiling point (ºC, 5.2kPa): Not determined

7. Refractive index: Not determined

8. Flash point (ºC): Not determined

9. Specific optical rotation (º): Not determined

10. Autoignition point or ignition temperature (ºC): Not determined

11. Vapor pressure (kPa, 25ºC): Not determined Determined

12. Saturated vapor pressure (kPa, 60ºC): Undetermined

13. Heat of combustion (KJ/mol): Undetermined

14. Critical Temperature (ºC): Undetermined

15. Critical pressure (KPa): Undetermined

16. Log value of oil-water (octanol/water) partition coefficient: Undetermined

p>

17. Explosion upper limit (%, V/V): Undetermined

18. Explosion lower limit (%, V/V): Undetermined

19. Dissolution Properties: Insoluble in water, soluble in ether, benzene and chloroform, slightly soluble in carbon disulfide, slightly soluble in methanol and ethanol. Can evaporate with water vapor.

Toxicological data

Rat oral LD50: >5g/kg, rabbit skin test LD50: >5g/kg

Ecological data

Molecular structure data

1. Molar refractive index: 50.77

2. Molar volume (cm³/mol): 147.5

3. Isotonic specific volume (90.2K ): 367.7

4. Surface tension (dyne/cm): 38.5

5. Polarizability (10^-24cm³)：20.12

Compute chemical data

1. Hydrophobic parameter calculation reference value (XlogP): 3.5

2. Number of hydrogen bond donors: 0

3. Number of hydrogen bond acceptors: 1

4. Number of rotatable chemical bonds: 1

5. Number of tautomers:

6. Topological molecular polar surface area (TPSA): 9.2

7. Number of heavy atoms: 12

8. Surface charge: 0

9. Complexity: 144

10. Number of isotope atoms: 0

11. Determine the number of atomic stereocenters: 0

12. Uncertain number of atomic stereocenters: 0

13. Determine the number of chemical bond stereocenters Number: 0

14. Number of uncertain chemical bond stereocenters: 0

15. Number of covalent bond units: 1

Properties and stability

1. Found in burley tobacco leaves and oriental tobacco leaves.

Storage method

This product should be sealed and stored in a cool place. Packed in outer woven bag and inner plastic bag, 25kg per barrel.

Synthesis method

1. Obtained from the reaction of 2-naphthol and methanol. Heat 2-naphthol, methanol and sulfuric acid to reflux at 85-90°C for 6 hours, cool, filter, and wash until neutral. Distill under reduced pressure, collect the 168-180°C (2.67kPa) fraction, and recrystallize from methanol to obtain the finished product, with a yield of about 70%.

2. From 2-naphthol Obtained by reaction with dimethyl sulfate. Put water, sodium hydroxide solution and 2-naphthol into the reaction pot, add dimethyl sulfate at 10°C, and control the temperature of the material liquid not to exceed 36°C. Stir and react for 3 hours, then heat to 76-80°C for 1.5 hours. Cool to about 50°C, add ammonia water until the pH value is 11, cool, crystallize, and filter to obtain crude product. Recrystallize from ethanol to obtain 2-methoxynaphthalene fine product. 2-Methoxynaphthalene can also be purified by sublimation, while its similar product 2-ethoxynaphthalene (nerolidin) does not sublime when heated and is generally refined by vacuum distillation.

3. Obtained from petroleum ether Flakes and fronds are obtained from ether.

Purpose

Used in daily fragrance formulations. Mainly used in soap box synthetic detergent fragrance formula, the dosage is within 10%.

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2-amino-4,6-dichloropyrimidine

Published by BDMAEE on 2024-05-17 | Permalink

2-amino-4,6-dichloropyrimidine structural formula

Structural formula

Business number	0174
Molecular formula	C4H3Cl2N3
Molecular weight	164
label	2-amino-4,6-dichloropyrimidine

Numbering system

CAS number:56-05-3

MDL number:MFCD00006090

EINECS number:200-253-9

RTECS number:UV6260485

BRN number:118454

PubChem number:24846101

Physical property data

1. Properties: white crystal, industrial product is light yellow solid.

2. Density (g/mL, 25/4℃): Undetermined

3. Relative vapor density (g/mL, air=1): Undetermined

4. Melting point (ºC): 223~225

5. Boiling point (ºC, normal pressure): Undetermined

6. Boiling point (ºC, 5.2kPa): Undetermined

7. Refractive index: Undetermined

8. Flash point (ºC): Undetermined

9. Specific rotation (º): Undetermined Determined

10. Autoignition point or ignition temperature (ºC): Not determined

11. Vapor pressure (kPa, 25ºC): Not determined

12. Saturated vapor pressure (kPa, 60ºC): Undetermined

13. Heat of combustion (KJ/mol): Undetermined

14. Critical temperature (ºC): Undetermined

15. Critical pressure (KPa): Undetermined

16. Log value of oil-water (octanol/water) partition coefficient: Undetermined

17. Explosion upper limit ( %, V/V): Undetermined

18. Lower explosion limit (%, V/V): Undetermined

19. Solubility: Insoluble in water, soluble in acetone, Dichloroethane and hot toluene.

Toxicological data

1. Acute toxicity: Rat oral LDLo: 1500mg/kg

Ecological data

None

Molecular structure data

1. Molar refractive index: 36.46

2. Molar volume (cm³/mol): 102.0

3. Isotonic specific volume (90.2K ): 293.1

4. Surface tension (dyne/cm): 68.0

5. Polarizability (10^-24cm³): 14.45

Compute chemical data

1. Hydrophobic parameter calculation reference value (XlogP): 1.8

2. Number of hydrogen bond donors: 1

3. Number of hydrogen bond acceptors: 3

4. Number of rotatable chemical bonds: 0

5. Number of tautomers: 2

6. Topological molecular polar surface area (TPSA): 51.8

7. Number of heavy atoms: 9

8. Surface charge: 0

9. Complexity: 89.8

10. Number of isotope atoms :0

11. Determine the number of atomic stereocenters: 0

12. Uncertain number of atomic stereocenters: 0

13. Determine the number of chemical bond stereocenters Number: 0

14. Number of uncertain chemical bond stereocenters: 0

15. Number of covalent bond units: 1

Properties and stability

None

Storage method

This product should be kept sealed.

Synthesis method

Add 2-amino-4,6-dihydroxypyrimidine, phosphorus oxychloride and dichloroethane to the reaction kettle. After heating to 80ºC, add the triethylamine and dichloroethane solution dropwise to the reaction solution. The dropping time For more than 1 hour, reflux the mixture at 80~84ºC for 2 hours, add water to dissolve, filter, wash and dry to obtain the finished product.

Purpose

Mainly used for the preparation of intermediates of 2-amino-4,6-dimethoxypyrimidine and 2-amino-4-methoxy-6-chloro-pyrimidine.

5,7-Dichloro-2-methyl-8-hydroxyquinoline

Published by BDMAEE on 2024-05-17 | Permalink

5,7-Dichloro-2-methyl-8-hydroxyquinoline structural formula

Structural formula

Business number	01H9
Molecular formula	C10H7Cl2NO
Molecular weight	228.07
label	Chloroquinadol, 5,7-Dichloro-2-methyl-8-hydroxyquinoline, 5,7-Dichloro-8-hydroxyquinaldine, 5,7-Dichloro-2-methyl-8-hydroxyquinoline, 5,7-Dichloro-8-quinaldol, 5,7-Dichloro-2-methyl-8-quinolinol, Hydroxydichloroquinaldine, BCM

Numbering system

CAS number:72-80-0

MDL number:MFCD00023984

EINECS number:200-789-3

RTECS number:VC5600000

BRN number:156683

PubChem number:24893930

Physical property data

1. Character: Uncertain

2. Density (g/mL,25/4℃): Unsure

3. Relative vapor density (g/mL,AIR=1): Unsure

4. Melting point (ºC):108-112 (dec.)(lit.)

5. Boiling point (ºC,Normal pressure): Unsure

6. Boiling point (ºC, 5.2 kPa): Unsure

7. Refractive index:Not sure

8. Flash Point (ºC): Unsure

9. Specific optical rotation (º): Unsure

10. Autoignition point or ignition temperature (ºC): Unsure

11. Vapor pressure (kPa,25 ºC): Unsure

12. Saturated vapor pressure (kPa,60 ºC): Unsure

13. Heat of combustion (KJ/mol): Unsure

14. Critical temperature (ºC): Unsure

15. Critical pressure (KPa): Unsure

16. Oil and water (octanol/Log value of water) partition coefficient: Uncertain

17. Explosion limit (%,V/V): Unsure

18. Lower explosion limit (%,V/V): Unsure

19. Solubility:Insoluble in water

Toxicological data

Acute toxicity: Rat oral administration LD50: 660 mg/kg; dog oral administration LD50: 2250 mg/kg;Rabbit oral LD50：160 mg/kg;
Mutagenic:Aspergillus nidulansSex chromosome nondisjunction loss and testing system ：1 gm/L;

Ecological data

None

Molecular structure data

5. Molecular property data:

1. Molar refractive index: 58.68

2. Molar Volume (m³/mol):155.3

3. isotonic specific volume (90.2K):429.6

4. Surface Tension (dyne/cm):58.4

5. Polarizability（10^-24cm³):23.26

Compute chemical data

1. Reference value for hydrophobic parameter calculation (XlogP): 3.5

2. Number of hydrogen bond donors: 1

3. Number of hydrogen bond acceptors: 2

4. Number of rotatable chemical bonds: 0

5. Number of tautomers: 2

6. Topological molecule polar surface area 33.1

7. Number of heavy atoms: 14

8. Surface charge: 0

9. Complexity: 214

10. Number of isotope atoms: 0

11. Determine the number of atomic stereocenters: 0

12. Uncertain number of atomic stereocenters: 0

13. Determine the number of chemical bond stereocenters: 0

14. Number of uncertain chemical bond stereocenters: 0

15. Number of covalent bond units: 1

Properties and stability

None

Storage method

None

Synthesis method

None

Purpose

None

Ethylene carbonate

Published by BDMAEE on 2024-05-17 | Permalink

Ethylene carbonate structural formula

Structural formula

Business number	02B8
Molecular formula	C3H4O3
Molecular weight	88.06
label	1,3-dioxolane-2-one, 1,3-dioxolone, 1,2-Ethanediolcarbonate, 1,3-Dioxalan-2-one, Glycol carbonate, foaming agent, Extracting agent

Numbering system

CAS number:96-49-1

MDL number:MFCD00005382

EINECS number:202-510-0

RTECS number:FF9550000

BRN number:106249

PubChem number:24877564

Physical property data

1. Properties: Colorless and odorless needle-like or flaky crystals at room temperature.

2. Boiling point (ºC, 101.3kPa): 248

3. Melting point (ºC): 36

4. Relative density (g/mL, 25 /4ºC): 1.3208

5. Relative vapor density (g/mL, air=1): 3.04

6. Refractive index (40ºC): 1.4199

7. Refractive index _(n⁵⁰_D): 1.4148

8. Viscosity (mPa·s, 40ºC) : 1.92

9. Viscosity (mPa·s, 60ºC): 1.42

10. Flash point (ºC): 160

11. Fire point (ºC) : 465

12. Heat of evaporation (KJ/mol): 50.2

13. Heat of fusion (KJ/mol): 10.05

14. Heat of combustion ( KJ/mol): 834.0

15. Specific heat capacity (KJ/(kg·K), 100ºC, constant pressure): 1.93

16. Boiling point rise constant: 0.043

17. Conductivity (S/m): <1×10^-7

18. Vapor pressure (kPa, 36.4ºC): 0.0027

19. Solubility: Miscible with hot water (40°C), alcohol, benzene, chloroform, ethyl acetate, acetic acid, etc. Insoluble in dry ether, carbon disulfide, carbon tetrachloride, petroleum ether, etc.

20. Refractive index at room temperature (n²⁵): 1.4158⁵⁰

21. Refractive index at room temperature (n²⁰): 1.4195⁴⁰

22. Relative density (25℃, 4℃): 1.3208⁴⁰

Toxicological data

1. Acute toxicity: rat oral LD50: 10g/kg; rabbit oral LD50: >3000mg/kg; rabbit oral LD50: 10.4g/kg.

2. Animal tests have proven that it has low toxicity and is irritating to skin and eyes. Rats inhaled concentrated vapor for 8 hours without death.

Ecological data

This substance is slightly hazardous to water.

Molecular structure data

1. Molar refractive index: 17.17

2. Molar volume (cm³/mol): 67.3

3. Isotonic specific volume (90.2K ): 166.3

4. Surface tension (dyne/cm): 37.3

5. Dielectric constant:

6. Dipole moment (10^-24cm³):

7. Polarizability: 6.80

Compute chemical data

1. Reference value for hydrophobic parameter calculation (XlogP): 0.3

2. Number of hydrogen bond donors: 0

3. Number of hydrogen bond acceptors: 3

4. Number of rotatable chemical bonds: 0

5. Number of tautomers: none

6. Topological molecule polar surface area 35.5

7. Number of heavy atoms: 6

8. Surface charge: 0

9. Complexity: 60.4

10. Number of isotope atoms: 0

11. Determine the number of atomic stereocenters: 0

12. Uncertain number of atomic stereocenters: 0

13. Determine the number of chemical bond stereocenters: 0

14. Number of uncertain chemical bond stereocenters: 0

15. Number of covalent bond units: 1

Properties and stability

1. Avoid contact with oxidants, acids, and alkalis. It is a flammable liquid, please pay attention to the source of fire. Not corrosive to copper, mild steel, stainless steel or aluminum.

2. Chemical properties: relatively stable, alkali can accelerate its hydrolysis, while acid has no promoting effect on hydrolysis. In the presence of metal oxides, silica gel, and activated carbon, it decomposes at 200°C to generate carbon dioxide and ethylene oxide. When reacting with phenol, carboxylic acid, and amine, β-hydroxyethyl ether, β-hydroxyethyl ester, and β-hydroxyethyl ethyl carbamate are generated respectively. Boiled with alkali to form carbonate. Ethylene glycol carbonate is heated at high temperature using a base as a catalyst to generate polyethylene oxide. Under the action of sodium methoxide, sodium monomethyl carbonate is generated. Dissolve ethylene glycol carbonate in concentrated hydrobromic acid and heat it at 100°C for several hours in a sealed tube to decompose into carbon dioxide and vinyl bromide.

3. Exist in smoke.

Storage method

Store in a cool, ventilated warehouse. Keep away from fire and heat sources. should be kept away from oxidizer, do not store together. Equipped with the appropriate variety and quantity of fire equipment. The storage area should be equipped with emergency release equipment and suitable containment materials.

Synthesis method

1. Obtained from the reaction of ethylene oxide and carbon dioxide.

Refining method: Distillation under reduced pressure, the distillate is dissolved in ether, cooled, crystallized, filtered, and then recrystallized with anhydrous ether to obtain the pure product.

2.Add 800 ml (6.6 mol) into a three-neck flask equipped with a stirrer and radium separation columnDiethyl carbonate and 335 ml (6.0 mol) ethylene glycol, heat and stir until the temperature of the reaction solution reaches 100-105°C and the two liquid layers are miscible with each other. Remove the stirrer and add 0.3 g Anhydrous potassium carbonate and some broken magnetic pieces are heated to steam out ethanol. The temperature at the top of the separation column should not exceed 80°C, and about 98% of the theoretical amount of ethanol can be steamed out. Cool, dissolve the distillation residue in 300 ml of absolute ethanol, filter, fully cool in an ice bath, filter again, and wash the crystals with ether. Recrystallize anhydrous ethyl alcohol and dry it in a vacuum dryer containing phosphorus pentoxide to obtain the product, with a yield of 51 to 55%.

Purpose

1. Currently it is mainly used in three aspects. (1) Used as water glass-based slurry to prepare pollution-free water glass-based slurry using 1,3-dioxolane and potassium bicarbonate as curing agent and quick-setting agent respectively. Due to the acrylamide and urea system Slurries are banned, and water glass-based slurries receive widespread attention. (2) Used to synthesize furazolidone (C8H7N3O5, [67-45-8]; this is a broad-spectrum antibacterial drug used to prevent coccidiosis in chickens. (3) Used as fiber finishing agent and other processing aids. Used in fertilizers, fibers, pharmaceuticals and organic synthesis, etc.

2. Used as a solvent for nylon, polyester, polyacrylonitrile, etc., a foaming agent for plastics and rubber, a stabilizer for synthetic lubricants, and Raw material for preparing drugs, carbonates, glycidyl, etc. It is also used to selectively extract aromatic hydrocarbons from mixtures of non-aromatic hydrocarbons.