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1,8-dihydroxyanthraquinone

Published by BDMAEE on 2024-02-07 | Permalink

Structural formula

Business number	038W
Molecular formula	C14H8O4
Molecular weight	240.21
label	Chrysazine, Danthron, Quinones

Numbering system

CAS number:117-10-2

MDL number:MFCD00001211

EINECS number:204-173-5

RTECS number:CB6650000

BRN number:2054727

PubChem number:24893346

Physical property data

1. Characteristics: Yellow, red-yellow or red needle-like or flake crystals.

2. Density (g/mL,20℃） : Undetermined

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

4. Melting point (ºC): 191～193, can be sublimated.

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

6. Boiling point (ºC, KPa): Undetermined

7. Refractive index: Undetermined

8. Flashpoint (ºC): Undetermined

9. Specific rotation (º): Undetermined

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

11. Vapor pressure (mmHg, ºC): Undetermined

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. Oil and water (octanol/Log value of the partition coefficient for water: undetermined

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

Molar volume (m³/mol): 155.9

3、 Isotonic specific volume (90.2K) ：465.2

4、 Surface Tension (dyne/cm):79.2

5、 Polarizability (10^-24cm³):24.74

Compute chemical data

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

2. Number of hydrogen bond donors: 2

3. Number of hydrogen bond acceptors: 4

4. Number of rotatable chemical bonds: 0

5. Number of tautomers: 14

6. Topological molecule polar surface area 74.6

7. Number of heavy atoms: 18

8. Surface charge: 0

9. Complexity: 346

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

Stable at normal temperature and pressure, avoid contact with Strong oxidizing agentContact.

Storage method

Stored in a cool, ventilated warehouse. Keep away from fire and water sources. 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

It is produced by disulfonation or dinitration of anthraquinone.

Purpose

Used as dyes and pharmaceutical intermediates.

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Compute chemical data

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

2. Number of hydrogen bond donors: 2

3. Number of hydrogen bond acceptors: 4

4. Number of rotatable chemical bonds: 0

5. Number of tautomers: 14

6. Topological molecule polar surface area 74.6

7. Number of heavy atoms: 18

8. Surface charge: 0

9. Complexity: 346

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

Stable at normal temperature and pressure, avoid contact with Strong oxidizing agentContact.

Storage method

Stored in a cool, ventilated warehouse. Keep away from fire and water sources. 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

It is produced by disulfonation or dinitration of anthraquinone.

Purpose

Used as dyes and pharmaceutical intermediates.

1,3-di-o-tolyl-2-thiourea

Published by BDMAEE on 2024-02-07 | Permalink

Structural formula

Business number	03RS
Molecular formula	C15H16N2S
Molecular weight	256.37
label	N,N’-di-o-tolylthiourea, 2,2′-Xylenethiourea, Di(o-toluene)thiourea, N, N’-2-o-tolyl thiourea, 2,2′- xylene thiourea, 2 (o-Methylphenyl) thiourea, Thiourea accelerator

Numbering system

CAS number:137-97-3

MDL number:MFCD00025922

EINECS number:205-309-6

RTECS number:FE0700000

BRN number:2125770

PubChem number:24848804

Physical property data

Melting point (℃): 165～166
Boiling point (sublimation, ℃): 216~218
Characteristics: white needle-like crystals.

Toxicological data

None

Ecological data

None

Molecular structure data

Molecular property data:

1. Molar refractive index: 81.98

2. Molar volume (cm³/mol): 210.2

3. Isotonic specific volume (90.2K): 582.2

4. Surface tension (3.0 dyne/cm): 58.7

5. Polarizability (0.5 10^-24cm³): 32.50

Compute chemical data

1. Reference value for hydrophobic parameter calculation (XlogP): 3.8

2. Number of hydrogen bond donors: 2

3. Number of hydrogen bond acceptors: 1

4. Number of rotatable chemical bonds: 2

5. Number of tautomers: 2

6. Topological molecule polar surface area 56.2

7. Number of heavy atoms: 18

8. Surface charge: 0

9. Complexity: 254

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

Soluble in dimethylformamide, acetone, slightly soluble in carbon disulfide, benzene, chloroform, insoluble in xylene, carbon tetrachloride, ethanol and water. Can evaporate with water vapor.

Storage method

Store in a cool, dry and ventilated place.
Fire-proof, moisture-proof and sun-proof.

Synthesis methodLaw

At room temperature, add 1% sulfur and 1% carbonic acid to the reaction solution composed of o-toluidine, water and a slight excess of carbon disulfide. Ammonium hydrogen or ammonia water is used as catalyst. Start stirring and perform the reaction under closed conditions. The initial pressure is 0.05~0.1MPa. When the pressure rises, the gas is released regularly, and the released hydrogen sulfide gas is absorbed by liquid alkali. The normal temperature reaction production cycle is long, about 15 days or more in summer.
When the reaction temperature is controlled at about 40°C, the carbon disulfide is slightly excessive than the normal temperature method, and sulfur and ammonia are used as catalysts. The production cycle About 50h. When the reaction temperature is 70°C, the reaction time is 10h; when the reaction temperature is 80°C, the reaction time is 5h. At this time, the amount of carbon disulfide needs to be doubled, the amount of water is also increased, the catalyst is sulfur and sodium carbonate, and the carbon disulfide is added dropwise. A high pressure needs to be maintained during the reaction.
After the condensation reaction is completed, filter, wash and dry to obtain the finished product.

Purpose

Uses:

Used as boiler chemical cleaning corrosion inhibitor.
This product is a thiourea vulcanization accelerator. Its function is very similar to the accelerator CA (diphenyl urea sulfur), but it is less likely to be scorched than the accelerator CA. It can be used together with thiazole vulcanization accelerator in natural rubber and 2-mercaptoimidazoline in chloroprene rubber to achieve rapid vulcanization.

1,3-Diphenyltriazene

Published by BDMAEE on 2024-02-06 | Permalink

Structural formula

Business number	03QS
Molecular formula	C12H11N3
Molecular weight	197.24
label	phenylaminodiazobenzene, 1,3-diphenyl-1-triazene, diazoaminobenzene, Aniline azobenzene, benzene azoamine, Aniline diazobenzene, Diazoaminobenzene, foaming agent, polymerization initiator, accelerator for raw rubber

Numbering system

CAS number:136-35-6

MDL number:MFCD00003021

EINECS number:Diazoaminobenzene

RTECS number:XY2625000

BRN number:None

PubChem number:24846930

Physical property data

1. Characteristics: Golden yellow shiny scaly crystals with a special odor.

2. Density (g/mL, 25/4℃): 1.17

3. Relative vapor density (g/mL, air=1): Undetermined 4. Melting point (ºC): 96～98

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

6. Boiling point (ºC, 20Pa): 140

7. Refractive index: Undetermined8. Flash point (ºC): Undetermined 9. Decomposition temperature (ºC): 103℃ in air, 95~100℃ in plastic 10. Standard gas emission volume: 115ml/g11. Solubility: easily dissolved in natural rubber and neoprene rubber , soluble in ethanol and ether, insoluble in water.

Toxicological data

Oncogenic data:

Mouse oral TDLo: 1480mg/kg/59D-C

Mouse transdermal TDLo: 30mg/kg/46W-I

Mutation data:

Bacteria-Salmonella typhimurium: 300ng/plate

Ecological data

None

Molecular structure data

5. Molecular property data:

1. Molar refractive index: 61.91

2. Molar volume (cm³/mol): 182.8

3. Isotonic specific volume (90.2K): 467.3

4. Surface tension (dyne/cm): 42.6

5. Polarizability (10^-24cm³): 24.54

Compute chemical data

1. Reference value for hydrophobic parameter calculation (XlogP): 4

2. Number of hydrogen bond donors: 1

3. Number of hydrogen bond acceptors: 3

4. Number of rotatable chemical bonds: 3

5. Number of tautomers: none

6. Topological molecule polar surface area 36.8

7. Number of heavy atoms: 15

8. Surface charge: 0

9. Complexity: 191

10. Number of isotope atoms: 0

11. Number of determined atomic stereocenters: 0

12. Uncertain atoms Number of stereocenters: 0

13. Determine the number of stereocenters of chemical bonds: 0

14. Uncertain number of stereocenters of chemical bonds: 0

15. Number of covalent bond units: 1

Properties and stability

Storage stable. Non-toxic. It will decompose at lower temperatures in acidic media, and the decomposition products are harmful to the human body. Production equipment should be sealed, and ventilation and exhaust should be strengthened at the production site. Operators should wear protective equipment.

Storage method

Should be sealed and stored in a ventilated, cool, dry place, and be protected from moisture and heat. It cannot be stored or transported together with acid or acidic substances.

Synthesis method

Put aniline and azobenzene chloride into the reactor at a mass ratio of 1:1.46, add water and stir to dissolve, then add an appropriate amount of sodium acetate as a catalyst, raise the temperature to 35°C, react with stirring for 1 hour, and then heat The temperature was raised to 65°C and reacted for 6 hours. The hydrogen chloride gas generated during the reaction is absorbed with water to obtain hydrochloric acid as a by-product. After the reaction solution is allowed to stand for 10 hours, sodium chloride is added to salt out to precipitate azoaminobenzene, and then is filtered and dried at low temperature to obtain the finished product.

Purpose

Complex titration indicator. Precipitating agent for palladium and copper. Determination of palladium and copper and separation from other ions. This product is used as a foaming agent for various rubbers and resins. Such as polyvinyl chloride and its copolymers, polystyrene, polyethylene, phenolic resin, epoxy resin, raw rubber and rubber, silicone polymers, etc. The dosage is 0.1%~5.0%. This product is also used as a polymerization initiator and accelerator for raw rubber.

1,2,4-trimethoxybenzene

Published by BDMAEE on 2024-02-02 | Permalink

Structural formula

Business number	03QK
Molecular formula	C9H12O3
Molecular weight	168.19
label	Hydroxyhydroquinone trimethyl ether, aromatic compounds

Numbering system

CAS number:135-77-3

MDL number:MFCD00008360

EINECS number:205-219-7

RTECS number:None

BRN number:2047579

PubChem number:24900410

Physical property data

None

Toxicological data

None

Ecological data

None

Molecular structure data

Molecular property data:

1、 Molar refractive index：46.28

2、 Molar volume(m³/mol):161.4

3、 Isotonic specific volume（90.2K）：377.2

4、 Surface tension(3.0 dyne/cm):29.8

5、 Polarizability0.5 10^-24 cm³):18.35

Compute chemical data

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

2. Number of hydrogen bond donors: 0

3. Number of hydrogen bond acceptors: 3

4. Number of rotatable chemical bonds: 3

5. Number of tautomers: none

6. Topological molecule polar surface area 27.7

7. Number of heavy atoms: 12

8. Surface charge: 0

9. Complexity: 127

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

liquid. Boiling point 247℃, relative density 1.106, refractive index 1.5330, flash point >110℃

Storage method

None

Synthesis method

Oxidize vanillin with hydrogen peroxide, then hydrolyze, and methylate it with dimethyl sulfate; or use hydroquinone to oxidize it with sodium dichromate and sulfuric acid to generate terequinone, which is prepared with acetic anhydride. Acetylation yields 1,2,4-phloroglucinol triacetate, which is obtained by methylation with dimethyl sulfate.

Purpose

Intermediates of leucine.

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

2. Number of hydrogen bond donors: 0

3. Number of hydrogen bond acceptors: 3

4. Number of rotatable chemical bonds: 3

5. Number of tautomers: none

6. Topological molecule polar surface area 27.7

7. Number of heavy atoms: 12

8. Surface charge: 0

9. Complexity: 127

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

liquid. Boiling point 247℃, relative density 1.106, refractive index 1.5330, flash point >110℃

Storage method

None

Synthesis method

Oxidize vanillin with hydrogen peroxide, then hydrolyze, and methylate it with dimethyl sulfate; or use hydroquinone to oxidize it with sodium dichromate and sulfuric acid to generate terequinone, which is prepared with acetic anhydride. Acetylation yields 1,2,4-phloroglucinol triacetate, which is obtained by methylation with dimethyl sulfate.

Purpose

Intermediates of leucine.

1,3-Dichloropropane

Published by BDMAEE on 2024-02-01 | Permalink

Structural formula

Business number	03UX
Molecular formula	C3H6Cl2
Molecular weight	112.99
label	Dichlorotrimethylene, trimethylene chloride, Trimethylene dichloride, 1,3-Propylenechloride, chromatographic material reference material, detergent, Halogenated hydrocarbon solvents

Numbering system

CAS number:142-28-9

MDL number:MFCD00000999

EINECS number:205-531-3

RTECS number:TX9660000

BRN number:None

PubChem ID:None

Physical property data

1. Properties: colorless liquid with an odor similar to chloroform. ^[1]

2. Melting point (℃): -99.5^[2]

3. Boiling point (℃): 120~122^[3]

4. Relative density (water=1): 1.20^[4]

5. Relative vapor density (air=1): 3.9^[5]

6. Saturated vapor pressure (kPa): 2.4 (20℃)^[6]

7. Heat of combustion (kJ/mol): -1751.8^[7]

8. Critical pressure (MPa): 4.23^{[ 8]}

9. Octanol/water partition coefficient: 2.0^[9]

10. Flash point (℃): 15.6 ( OC); 21 (CC) ^[10]

11. Explosion upper limit (%): 14.5^[11]

12. Lower explosion limit (%): 3.4^[12]

13. Solubility: Slightly soluble in water, easily soluble in most organic solvents such as ethanol and ether. ^[13]

14. Relative density (25℃, 4℃): 1.1818

15. Refractive index at room temperature (n²⁵): 1.4460

16. Solubility parameter (J·cm^-3)^0.5: 19.819

17. van der Waals area (cm²·mol^-1): 7.650×10⁹

18. van der Waals Volume (cm³·mol^-1): 53.930

19. The gas phase standard claims heat (enthalpy) (kJ·mol^-1): -159.2

20. Liquid phase standard claims heat (enthalpy) (kJ·mol^-1): -200.0

21 .Liquid phase standard hot melt (J·mol^-1·K^-1): 149.6

Toxicological data

1. Acute toxicity^[14] LD50: 3600mg/kg (mouse, exposure route unknown)

2. Irritation No data available

3. Mutagenicity^[15] Microbial mutagenicity: Salmonella typhimurium 10 μmol/dish. Micronucleus test: human lymphocytes 500 μmol/L. DNA damage: human lymphocytes 500 μmol/L. Sister chromatid exchange: hamster lung 6600 μmol/L.

Ecological data

1. Ecotoxicity^[16]

LC50: 84ppm (7d) (guppy); 86.7 mg/L (96h) (red bass); 131mg/L (96h) (fathead minnow); 282mg/L (96h) (water fleas); 10.3mg/L (96h) (sugar shrimp)��

EC50: 72.2mg/L (96h) (green algae)

2. Biodegradability No data yet

3. Non-biodegradability^[17]

In the air, when the hydroxyl radical concentration is 5.00×10 ⁵ pieces/cm³, the degradation half-life is 21 days (theoretical).

When the pH value is 7 and the temperature is 25°C, the hydrolysis half-life is 2.3a (theoretical).

4. Other harmful effects^[18] This substance is harmful to the environment and can cause pollution to water bodies, especially Bioaccumulation occurs in aquatic organisms.

Molecular structure data

1. Molar refractive index: 25.64

2. Molar volume (cm³/mol): 100.8

3. Isotonic specific volume (90.2K ): 228.3

4. Surface tension (dyne/cm): 26.3

5. Polarizability (10^-24cm³): 10.16

Compute chemical data

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

2. Number of hydrogen bond donors: 0

3. Number of hydrogen bond acceptors: 0

4. Number of rotatable chemical bonds: 2

5. Number of tautomers: none

6. Topological molecule polar surface area 0

7. Number of heavy atoms: 5

8. Surface charge: 0

9. Complexity: 12.4

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. It is flammable when exposed to open flames or high heat. It decomposes when heated to release highly toxic phosgene. It can react with oxidants.

2. Stability^[19] Stable

3. Incompatible substances^[20] Strong oxidants, acids, alkalis, aluminum

4. Conditions to avoid contact^[21] Heating

5. Polymerization hazard^[22] No polymerization

6. Decomposition products^[23] Hydrogen chloride, phosgene

Storage method

Storage Precautions^[24]Stored in a cool, ventilated warehouse. Keep away from fire and heat sources. The storage temperature should not exceed 37°C. Keep container tightly sealed. They should be stored separately from oxidants, acids, alkalis, etc. and avoid mixed storage. Use explosion-proof lighting and ventilation facilities. It is prohibited to use mechanical equipment and tools that are prone to sparks. The storage area should be equipped with emergency release equipment and suitable containment materials.

Synthesis method

Originated from the reaction of propylene glycol and hydrochloric acid.

Purpose

1. Used as organic synthesis intermediates and solvents.

2. Used in organic synthesis, making detergents, and also used as solvents. ^[25]

1,3-dihydroxynaphthalene

Published by BDMAEE on 2024-02-01 | Permalink

Structural formula

Business number	03NS
Molecular formula	C10H8O2
Molecular weight	160.17
label	1,3-Naphthalenediol, Naphthoresorbinol, aromatic compounds

Numbering system

CAS number:132-86-5

MDL number:MFCD00003965

EINECS number:205-079-7

RTECS number:QJ4725000

BRN number:2044002

PubChem number:24897775

Physical property data

None yet

Toxicological data

Mutagenicity data:

Bacteria–Salmonella typhimurium: 250umol/L

Bacteria–Salmonella typhimurium: 625nmol/plate

Ecological data

None yet

Molecular structure data

5. Molecular property data:

1、 Molar refractive index：47.85

2、 Molar volume(m³/mol) ：120.4

3、 Isotonic specific volume（90.2K）：341.1

4、 Surface tension(3.0 dyne/cm):64.4

5、 Polarizability0.5 10^-24 cm³):18.97

Compute chemical data

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

2. Number of hydrogen bond donors: 2

3. Number of hydrogen bond acceptors: 2

4. Number of rotatable chemical bonds: 0

5. Number of tautomers: 15

6. Topological molecule polar surface area 40.5

7. Number of heavy atoms: 12

8. Surface charge: 0

9. Complexity: 158

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

basic properties

Pink to yellow leaf-like crystals. Melting point 124-125℃, easily soluble in water, alcohol and ether.

Storage method

None yet

Synthesis method

Brief description of production methods

Decarboxylated from 1,3-dihydroxy-2-naphthoic acid

Purpose

Sugar and oil reagent for measuring glucuronic acid in urine.

t-font-family: Arial; mso-font-kerning: 0pt”>(0.5 10 ^-24cm³):18.97

Compute chemical data

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

2. Number of hydrogen bond donors: 2

3. Number of hydrogen bond acceptors: 2

4. Number of rotatable chemical bonds: 0

5. Number of tautomers: 15

6. Topological molecule polar surface area 40.5

7. Number of heavy atoms: 12

8. Surface charge: 0

9. Complexity: 158

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

basic properties

Pink to yellow leaf-like crystals. Melting point 124-125℃, easily soluble in water, alcohol and ether.

Storage method

None yet

Synthesis method

Brief description of production methods

Decarboxylated from 1,3-dihydroxy-2-naphthoic acid

Purpose

Sugar and oil reagent for measuring glucuronic acid in urine.

p-tert-octylphenol p-(1,1,3,3-Tetramethylbutyl)phenol

Published by BDMAEE on 2024-01-31 | Permalink

Structural formula

Business number	03T6
Molecular formula	C14H22O
Molecular weight	206.32
label	4-(1,1,3,3-Tetramethylbutyl)phenol, Octylphenol, 4-(tert-octyl)phenol, 4-(1,1,3,3-tetramethylbutyl)-pheno, aromatic compounds

Numbering system

CAS number:140-66-9

MDL number:MFCD00002368

EINECS number:205-426-2

RTECS number:SM9625000

BRN number:513992

PubChem number:24857490

Physical property data

1. Physical property data

1. Characteristics: white flaky crystal

2. Density (g/mL,25/4℃):0.889

3. Melting point (ºC):83 ºC

4. Boiling point (ºC,Normal pressure):279 ºC

5. Flashpoint (ºC): 138 ºC

6. Solubility: Insoluble in water, soluble in ethanol, toluene, acetone and other organic solvents.

Toxicological data

2. Toxicological data:

1, acute toxicity: rat oral LD50: 4600 mg/kg;

Orally administered to mice LD50 : 3210 mg/kg;

Rabbit skinLD50: 1880 mg/kg.

Ecological data

3. Ecological data:

1, other harmful effects: This substance may be harmful to the environment, special attention should be paid to water bodies. SPAN>

Molecular structure data

5. Molecular property data:

1. Molar refractive index:65.05

2. Molar volume (m³/ mol):220.5

3. Isotonic specific volume (90.2K): Orally administered to mice LD50：3210 mg/kg;

Rabbit SkinLD50: 1880 mg/kg.

Ecological data

3. Ecological data:

1, other harmful effects: This substance may be harmful to the environment, special attention should be paid to water bodies. SPAN>

Molecular structure data

5. Molecular property data:

1. Molar refractive index:65.05

2. Molar volume (m³/ mol):220.5

3. Isotonic specific volume (90.2K): 529.4

4. Surface tension (dyne/cm): 33.1

5. Polarizability（10^-24cm³):25.78

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: 1

4. Number of rotatable chemical bonds: 3

5. Number of tautomers: 2

6. Topological molecule polar surface area 20.2

7. Number of heavy atoms: 15

8. Surface charge: 0

9. Complexity: 192

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

Stable under normal temperature and pressure. SPAN>

Storage method

Stored sealed in a dry and cool place.

Synthesis method

None yet

Purpose

1. Widely used in the manufacture of oil-soluble phenolic resins, surfactants, adhesives, etc.

2.For the production of octyl Phenol polyoxyethylene ethers and Octylphenol formaldehyde resin is also widely used as nonionic surfactant, textile auxiliary, oil field auxiliary, and antioxidant Raw materials for agents and rubber vulcanizers. SPAN>

le=”FONT-SIZE: 9pt; FONT-FAMILY: ‘Arial’,’sans-serif'”>529.4

4. Surface tension (dyne/cm): 33.1

5. Polarizability（10^-24cm³):25.78

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: 1

4. Number of rotatable chemical bonds: 3

5. Number of tautomers: 2

6. Topological molecule polar surface area 20.2

7. Number of heavy atoms: 15

8. Surface charge: 0

9. Complexity: 192

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

Stable under normal temperature and pressure. SPAN>

Storage method

Stored sealed in a dry and cool place.

Synthesis method

None yet

Purpose

1. Widely used in the manufacture of oil-soluble phenolic resins, surfactants, adhesives, etc.

2.For the production of octyl Phenol polyoxyethylene ethers and Octylphenol formaldehyde resin is also widely used as nonionic surfactant, textile auxiliary, oil field auxiliary, and antioxidant Raw materials for agents and rubber vulcanizers. SPAN>

1,4-Naphthoquinone 1,4-Naphthoquinone

Published by BDMAEE on 2024-01-31 | Permalink

Structural formula

Business number	03MD
Molecular formula	C10H6O2
Molecular weight	158
label	1,4-naphthalenedione, α-Naphthoquinone, 1,4-Naphthoquinone, 1,2-naphthalenedione, Beta-naphthoquinone, 1,4-Naphthoquinone, 1,4-naphthoquinone, p-Naphthoquinone, α-Naphthoquinone

Numbering system

CAS number:130-15-4

MDL number:MFCD00001676

EINECS number:204-977-6

RTECS number:QL7175000

BRN number:878524

PubChem number:24858619

Physical property data

1. Properties: bright yellow needle-like crystals. It can evaporate with water vapor and has the smell of benzoquinone.

2. Density (g/mL, 25/4℃): 1.422

3. Melting point (℃): 128.5

4. Solubility: easy Soluble in hot ethanol, ether, benzene, chloroform, carbon disulfide and acetic acid, soluble in alkaline hydroxide solution, slightly soluble in petroleum ether, and a small amount soluble in cold water.

Toxicological data

None yet

Ecological data

None yet

Molecular structure data

1. Molar refractive index: 42.90

2. Molar volume (cm³/mol): 122.5

3. Isotonic specific volume (90.2K ): 330.5

4. Surface tension (dyne/cm): 52.9

5. Polarizability (10^-24cm³): 17.00

Compute chemical data

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

2. Number of hydrogen bond donors: 0

3. Number of hydrogen bond acceptors: 2

4. Number of rotatable chemical bonds: 0

5. Number of tautomers: none

6. Topological molecule polar surface area 34.1

7. Number of heavy atoms: 12

8. Surface charge: 0

9. Complexity: 227

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. Toxic and irritating.

2. It can be sublimated by heating to 100℃. Strong heating can decompose and explode.

Storage method

None yet

Synthesis method

Using 1-naphthol, 1-naphthylamine, 1,4-aminonaphthol, naphthalene, etc. as raw materials, naphthoquinone can be obtained through oxidation. The oxidizing agent can be chromic anhydride, sodium dichromate, potassium dichromate, air, etc. An industrially more advantageous method is to produce naphthoquinone by catalytic oxidation of naphthalene in the presence of barium pentoxide.

Purpose

1. Used for anthraquinoneProperty. 2,3-dichloronaphthoquinone produced by the chlorination reaction of naphthoquinone is an important agricultural fungicide, used to control wheat smut, rice blast, potato late blight and damping off of vegetable seedlings.

2. Mainly used as dienophile to prepare various aromatic ring compounds through Diels-Alder cycloaddition reaction. It can also realize amination reaction, allylation reaction, cyclooligomerization reaction and Thiele-Winter acetation reaction produces other types of aromatic compounds.

Due to the electron-withdrawing effect of the two carbonyl groups at the 1-position and 4-position, 1,4-naphthoquinone is a very effective dienophile and can react with electronegative diene compounds. -Alder cycloaddition reaction to obtain benzo polycyclic compounds. Such as the cycloaddition reaction with benzofuran to prepare tetracenequinone (formula 1)^[1], or the reaction with 2,3-vinyl indole to prepare pentacene (formula 2)^[2].

1,4-naphthoquinone also A new method is provided for the synthesis of 2H-isoindole-4,7-dione (formula 3)^[3].

In the synthesis of biologically active compounds On the other hand, 1,4-naphthoquinone also plays a very important role. For example, the reaction with pyrrole provides a good precursor for the preparation of antibiotics (Formula 4)^[4], and the Diels-Alder reaction with vinylquinone acetal is used to synthesize non-linear benzopolycyclic rings. Antibiotics provide a good method (Formula 5)^[5].

Allyl cyanide can also undergo cycloaddition reaction with 1,4-naphthoquinone (formula 6)^[6]. 3-Alkenylpyrrole as a diene can also react with 1,4-naphthoquinone to obtain indole compounds (Formula 7)^[7].

1,8-naphthalene lactimide Benzo[cd]indol-2(1H)-one

Published by BDMAEE on 2024-01-31 | Permalink

Structural formula

Business number	03MA
Molecular formula	C11H7NO
Molecular weight	169.18
label	naphthalimide, 1,2-Dihydrobenzo[cd]indol-2-one, 1,8-Naphtholactam, aromatic compounds

Numbering system

CAS number:130-00-7

MDL number:MFCD00009748

EINECS number:204-973-4

RTECS number:DE3202000

BRN number:None

PubChem number:24860382

Physical property data

1. Properties: fine needle crystals

2. Melting point (℃): 181

3. Solubility: soluble in boiling water, insoluble in ether.

Toxicological data

1. Acute toxicity: unknown mammalian LD5O: 2700mg/kg

Mouse oral LD5O: 1gm/kg

2. Other multiple dose toxicity: rat oral TDLO: 4200mg/kg/14D-I

Ecological data

None yet

Molecular structure data

1. Molar refractive index: 50.52

2. Molar volume (cm³/mol): 127.4

3. Isotonic specific volume (90.2K ): 350.7

4. Surface tension (dyne/cm): 57.3

5. Polarizability (10^-24cm³): 20.02

Compute chemical data

1. Reference value for hydrophobic parameter calculation (XlogP): 2.1

2. Number of hydrogen bond donors: 1

3. Number of hydrogen bond acceptors: 1

4. Number of rotatable chemical bonds: 0

5. Number of tautomers: 2

6. Topological molecule polar surface area 29.1

7. Number of heavy atoms: 13

8. Surface charge: 0

9. Complexity: 238

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 yet

Storage method

None yet

Synthesis method

Derived from rearrangement of 1,8-naphthalenedicarboximide. Add water, sodium hydroxide solution and caustic potassium solution to the reaction pot, add sodium hypochlorite and diffusing agent NNO while stirring, add 1,8-naphthalenedicarboximide at 30°C, and keep it at 28-30°C for 2.5 hours. Maintain an excess of sodium hypochlorite during the reaction. After the heat preservation is completed, use sodium bisulfite to eliminate excess sodium hypochlorite, and use hydrochloric acid to adjust to 9.5-10. Filter out the unreacted naphthalene diimide, and precipitate the filtrate with hydrochloric acid until the pH is 2-3 at a temperature below 40°C. Heat to 80-85°C, keep warm for half an hour, and close the loop. Cool to 60°C, filter and wash to obtain 1,8-naphthalene lactimide.

Purpose

Dye intermediates. Used to synthesize perylene dyes and pigments, such as reduced gray BG, reduced brilliant orange 3RK, soluble anthracene brilliant orange IRK, etc.

1,5-Diaminoanthraquinone 1,5-Diaminoanthraquinone

Published by BDMAEE on 2024-01-31 | Permalink

Structural formula

Business number	03LZ
Molecular formula	C14H10N2O2
Molecular weight	238.25
label	1,5-diamine enquinsulfonic acid, 1,5-diamino-9,10-anthraquinone, aromatic compounds

Numbering system

CAS number:129-44-2

MDL number:MFCD00001226

EINECS number:204-947-2

RTECS number:CB6400000

BRN number:None

PubChem number:24862850

Physical property data

1. Properties: dark red needle crystals (in ethanol, acetic acid).

2. Melting point (decomposition, ℃): 308

3. Solubility: soluble in hot nitrobenzene, slightly soluble in ethanol, ether, benzene, acetone, and chloroform. The solution in concentrated sulfuric acid is almost colorless.

Toxicological data

1. Skin/eye irritation: Rabbit eye standard Drez eye dye test: 500mg/24H has a slight irritating effect on the eyes.

2. Acute toxicity: rat transperitoneal LD5O: 1300mg/kg

3. Mutagenicity: Salmonella gene mutation testing system: 500ug/plate

Ecological data

None yet

Molecular structure data

1. Molar refractive index: 67.14

2. Molar volume (cm³/mol): 163.6

3. Isotonic specific volume (90.2K ): 490.7

4. Surface tension (dyne/cm): 80.9

5. Polarizability (10^-24cm³): 26.61

Compute chemical data

1. Reference value for hydrophobic parameter calculation (XlogP): 2.6

2. Number of hydrogen bond donors: 2

3. Number of hydrogen bond acceptors: 4

4. Number of rotatable chemical bonds: 0

5. Number of tautomers: 15

6. Topological molecule polar surface area 86.2

7. Number of heavy atoms: 18

8. Surface charge: 0

9. Complexity: 346

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

Basic properties

Red-brown needle-like crystals. Melting point 319℃. Soluble in hot nitrobenzene, slightly soluble in ethanol, ether, benzene, chloroform and acetone, insoluble in water. Heating and sublimation.

Storage method

None yet

Synthesis method

The nitrification reduction method is mainly used. Anthraquinone is used as raw material. It is nitrated with mixed acid in concentrated sulfuric acid to obtain 1,5-dinitroanthraquinone and 1,8-diaminanthraquinone. After filtering and washing, they are then reduced with sodium sulfide, and then Obtained by filtering, washing and drying.

Purpose

Dye intermediates. Mainly used to prepare anthraquinone reduction dyes reduction yellow 3RT, reduction orange 3G, reduction orange 3C, reduction gray 3Y, and other anthraquinone dyes such as��Lan et al.