BDMAEE – Page 156

p-iodophenol

Published by BDMAEE on 2024-03-01 | Permalink

Structural formula

Business number	05K6
Molecular formula	C6H5OI
Molecular weight	220.01
label	4-iodophenol, p-iodophenol, 4-iodophenol, 4-Iodophenol, 4-Hydroxyiodobenzene

Numbering system

CAS number:540-38-5

MDL number:MFCD00002327

EINECS number:208-745-5

RTECS number:SL5600000

BRN number:1904544

PubChem ID:None

Physical property data

1. Characteristics: colorless needle-shaped crystals

2. Density (g/ cm³,25/4℃): Undetermined

3. Relative vapor density (g/cm³,air=1): Undetermined

4. Melting point (ºC):92-94

5. Boiling point (ºC,Normal pressure):138

6. Boiling point (ºC,8kPa): Undetermined

7. Refraction Rate: Undetermined

8. Flash point (ºC):138

9. Specific optical rotation (º): Undetermined

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

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

12. Saturated vapor pressure (kPa,55.1ºC): 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 partition coefficient (water): undetermined

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

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

19. Solubility:Slightly soluble in water, easily soluble in organic solvents such as ethanol and ether

Toxicological data

1 , acute toxicity: mice through abdominal cavityLDLo: 700mg/kg, no details except lethal dose;

2 , tumorigenic data: mice through skinTDLo: 7200 mg/kg/18W-I, RTECS Standard Skin & Attachment–Tumor;

Ecological data

This substance may be harmful to the environment, and special attention should be paid to water bodies.

Molecular structure data

1. Molar refractive index:41.04

2. Molar volume (m³/mol):109.9

3. Isotonic specific volume (90.2K): 297.8

4. Surface tension (dyne/cm): 53.9

5. Polarizability（10^-24cm ³):16.27

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: 0

5. Number of tautomers: 2

6. Topological molecule polar surface area 20.2

7. Number of heavy atoms: 8

8. Surface charge: 0

9. Complexity: 66.9

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

Use and store according to specifications, no decomposition will occur, and avoid contact with oxides

Storage method

Stored in a cool, dry, well-ventilated warehouse. Keep away from fire and heat sources. Protect from direct sunlight. The packaging is sealed. They should be stored separately from acids and food chemicals, and avoid mixed storage. Suitable materials should be available in the storage area to contain spills.

Synthesis method

It is obtained by diazotization and replacement of p-aminophenol. The mixture of p-aminophenol, water and sulfuric acid was cooled to 0°C with ice cooling, and the sodium nitrite solution was added within 1 hour while stirring. After the addition is completed, continue stirring for 20 minutes, then add concentrated sulfuric acid to obtain a diazotization liquid. Pour the diazotization solution into the ice-cooled potassium iodide solution, then add copper powder, and stir at 75-80°C until no nitrogen is released. Cool to room temperature, extract with chloroform three times, combine the extracts, and wash with dilute sodium thiosulfate solution. Distillation to recover chloroform. The residue is distilled under reduced pressure, and the 135-140°C (61.3kPa) fraction is collected and cooled for crystallization to obtain crude p-iodophenol. Crystallize with dilute ethanol to obtain fine product. The yield is about 70%.

Purpose

This product is condensed with chloroacetic acid to obtain p-iodophenoxyacetic acid. This is a plant growth regulator, also known as Yield-increasing Spirit; it is also used to fatten pigs, so it is also called Fat Pig Spirit. Iodophenol is also used in other organic synthesis.

3-Hydroxy-3-methylbutyric acid

Published by BDMAEE on 2024-03-01 | Permalink

Structural formula

Business number	06RN
Molecular formula	C5H10O3
Molecular weight	118.13
label	β-Hydroxyisovaleric acid, β-Hydroxyisovaleric acid, acidic solvent

Numbering system

CAS number:625-08-1

MDL number:MFCD00059081

EINECS number:None

RTECS number:None

BRN number:1743952

PubChem number:24879410

Physical property data

1. Properties: light yellow liquid.

2. Density (g/mL, 25/4℃): 0.9384

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

4. Melting point (ºC): -32

5. Boiling point (ºC, normal pressure): 162 (1.6kpa)

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

7. Refractive index _(n²⁰_D): 1.5081

8 . Flash point (ºC): 113

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. Oil and water ( Log value of the partition coefficient (octanol/water): Undetermined

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

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

19. Solubility: Miscible with water.

Toxicological data

None yet

Ecological data

Do not allow large quantities of products that are slightly harmful to water to come into contact with groundwater, waterways or sewage systems. Do not discharge materials into the surrounding environment without government permission.

Molecular structure data

1. Molar refractive index: 28.27

2. Molar volume (cm³/mol): 103.2

3. Isotonic specific volume (90.2K ): 264.6

4. Surface tension (dyne/cm): 43.1

5. Polarizability (10^-24cm³)：11.21

Compute chemical data

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

2. Number of hydrogen bond donors: 2

3. Number of hydrogen bond acceptors: 3

p>

4. Number of rotatable chemical bonds: 2

5. Number of tautomers: none

6. Topological molecule polar surface area 57.5

7. Number of heavy atoms: 8

8. Surface charge: 0

9. Complexity: 95.8

10. Number of isotope atoms: 0

11. Number of determined atomic stereocenters: 0

12. Number of uncertain atomic 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

1. Keep away from oxides.

2. Found in burley tobacco leaves.

Storage method

Store in an airtight container in a cool, dry place. Store away from oxidizing agents. refrigeration.

Synthesis method

1. Tobacco: BU, 26.

Purpose

None yet

2,5-dinitrophenol

Published by BDMAEE on 2024-03-01 | Permalink

Structural formula

Business number	048P
Molecular formula	C6H4N2O5
Molecular weight	184.11
label	2,5-Dinitrophenol, 2,5-dinitrophenol, γ-dinitrophenol, γ-dinitrophenol, 2,5-dinitrophenol (water content ≥15%), 2,5-Dinitrofenol, 2,5-dinitro-pheno, 2,5-Dnp, gamma-dinitro-pheno, Phenol, 2,5-dinitro-, Phenol, gamma-dinitro-, γ-Dinitrophenol, GAMMA-DINITROPHENOL

Numbering system

CAS number:329-71-5

MDL number:MFCD00007108

EINECS number:206-348-1

RTECS number:SL2900000

BRN number:None

PubChem number:28493584

Physical property data

1. Physical property data

Character: yellow needle crystal

Density (g/mL, 25/ 4℃): Not available

Relative vapor density (g/mL, air=1): Not available

Melting point (ºC): 106-109

Boiling point (ºC, normal pressure): Not available

Boiling point (ºC, 5.2kPa): Not available

Refractive index: Not available

Flash point (ºC): Not available

Specific rotation ( º): Not available

Autoignition point or ignition temperature (ºC): Not available

Vapor pressure (kPa, 25ºC): Not available Use

Saturated vapor pressure (kPa, 60ºC): Not available

Heat of combustion (KJ/mol): Not available

Critical temperature (ºC): Not available

Critical pressure (KPa): Not available

Oil and water ( Log value of the partition coefficient (octanol/water): not available

Explosion upper limit (%, V/V): not available

Explosion Lower limit (%, V/V): Not available

Solubility: soluble in ether; hot ethanol and benzene, slightly soluble in water. Can evaporate with water vapor.

Toxicological data

2. Toxicological data:

Acute toxicity: LD50: 150 mg/kg (rat intraperitoneal); 273 mg/kg (mouse intraperitoneal Inside) .

Ecological data

3. Ecological data:

1. Other harmful effects: This substance is harmful to the environment. Do not let this substance enter the environment. Special attention should be paid to the pollution of water bodies.

Molecular structure data

1. Molar refractive index: 41.22

2. Molar volume (cm³/mol): 111.5

3. Isotonic specific volume (90.2K): 333.2

4. Surface tension (dyne /cm): 79.6

5. Polarizability (10^-24cm³): 16.34

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: 5

4. Number of rotatable chemical bonds: 0

5. Number of tautomers: 4

6. Topological molecule polar surface area 112

7. Number of heavy atoms: 13

8. Surface charge: 0

9. Complexity: 220

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

Obtained from nitration of m-nitrophenol. Heat 40% nitric acid to 40°C, slowly add m-nitrophenol, and complete the addition in about 3 hours at 40-60°C. Then heat at 50-70°C for 1 hour, cool and pour off the dilute acid solution, pulverize the solid, wash with ice water to remove the acidity, and filter to dryness. The obtained product was dissolved in cold ethanol, and the insoluble material was 2,5-dinitrophenol.

Purpose

Used in organic synthesis. Used as an indicator in chemical analysis, its 70% ethanol solution is prepared into a 0.05-0.1% solution or its saturated aqueous solution is used as an indicator. The pH discoloration range is 4.0 (colorless) – 5.8 (yellow).

Basic red 2

Published by BDMAEE on 2024-03-01 | Permalink

Structural formula

Business number	051G
Molecular formula	C20H19ClN4
Molecular weight	350.85
label	Safranine O, alkaline pink, alkaline saffron, Salt base pink, Safranine T, Fluorescent dyes

Numbering system

CAS number:477-73-6

MDL number:MFCD00011759

EINECS number:207-518-8

RTECS number:SG1623000

BRN number:3924099

PubChem ID:None

Physical property data

1. Properties: reddish brown powder.

2. Density (g/m³, 25/4℃): 1

3. Relative steam density (g/cm³, air = 1): not determined

4. Melting point (ºC): not determined

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

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

7. Refractive index: 1.339

8. Flash point (ºC): 46

9. Specific optical 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: It turns red when dissolved in water, and turns yellow fluorescent red when dissolved in ethanol. It appears green in concentrated sulfuric acid and red after dilution. Add sodium hydroxide to the aqueous solution to form a brown-red precipitate, which turns into blue-purple when exposed to concentrated sulfuric acid.

Toxicological data

1. Acute toxicity: Intravenous LD50 in mice: 2874umg/kg, behavior – convulsions or epilepsy, affecting the lungs, chest or irritating the lungs, chest or causing other respiratory changes;

Mouse Oral LDLo: 1600mg/kg, no details except lethal dose;

Mouse intravenous LD50: 24020ug/kg, behavior – convulsions or epilepsy, affecting the lungs, chest or irritating the lungs, chest Or cause other respiratory changes;

Rabbit intravenous LD50: 26940ug/kg, behavior – convulsion or epilepsy, affecting the lungs, chest or irritating the lungs, chest or causing other respiratory changes;

2. Mutagenicity data: Microbial organism TEST system mutation: Bacteria – Salmonella typhimurium: 16ug/plate

DNA repairTEST system: cells�-E. coli: 4 ug/well;

DNA repairTEST system: Bacteria-Bacillus subtilis: 2 mg/disc.

Ecological data

This substance may be harmful to the environment, and special attention should be paid to water bodies.

Molecular structure data

None yet

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: 1

5. Number of tautomers: 5

6. Topological molecule polar surface area 68.8

7. Number of heavy atoms: 25

8. Surface charge: 0

9. Complexity: 405

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: 2

Properties and stability

Storage method

Seal and store in a ventilated, dry place to avoid contact with other oxides.

Synthesis method

Using 2,5-diaminotoluene, o-toluidine and aniline as raw materials, first oxidize equal moles of 2,5-diaminotoluene and o-toluidine, and then mix with aniline Condensation, through purification and crystallization, it is converted into chloride to obtain the finished product.

Purpose

Redox indicator. Biological staining. Acid-base indicator. Spot analysis for nitrite.

Ethyl diacetoacetate

Published by BDMAEE on 2024-03-01 | Permalink

Structural formula

Business number	067Z
Molecular formula	C8H12O4
Molecular weight	172.18
label	Ethyl diacetoacetate, (CH3CO)2CHCO2C2H5

Numbering system

CAS number:603-69-0

MDL number:MFCD00009864

EINECS number:210-053-3

RTECS number:None

BRN number:775014

PubChem number:24855007

Physical property data

Physical property data:
1. Density (g/mL ,25/4℃):1.104

2. Refractive index (nD20):1.47-1.473

3. Flashpoint (℃):85

4. Boiling point (ºC,17 mmHg): 104-105

Toxicological data

None yet

Ecological data

3. Ecological data:

1. Other harmful effects: This substance may be harmful to the environment and should be harmful to water bodies. Give special attention.

Molecular structure data

5. Molecular property data:

1, Molar refractive index:40.90

2, Molar Volume (m³/mol):158.6

3, Isotonic specific volume (90.2K ):382.6

4, Surface tension (dyne/ cm):33.8

5、 Polarizability (10^-24cm³): 16.21

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: 4

4. Number of rotatable chemical bonds: 5

5. Number of tautomers: 8

6. Topological molecule polar surface area 60.4

7. Number of heavy atoms: 12

8. Surface charge: 0

9. Complexity: 193

10. Number of isotope atoms: 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 uncertain chemical bond stereocenters: 0

15. Number of covalent bond units: 1

Properties and stability

Properties and stability:

No decomposition products may occur under normal temperatures and pressures.

Storage method

Storage:

Seal the secret container and store it in a sealed main container in a cool place Dry position.

Synthesis method

None yet

Purpose

None yet

2,2,3,3,3-pentafluoro-1-propanol

Published by BDMAEE on 2024-03-01 | Permalink

Structural formula

Business number	04RY
Molecular formula	C3H3OF5
Molecular weight	150.05
label	Pentafluoropropanol, 1H,1H-Pentafluoropropanol, 2,2,3,3,3-pentafluoro-1-propanol, 2,2,3,3,3-pentafluoro-1-propanol, 95+%, PFPOH, PENTAFLUOROPROPANOL, PERFLUORODIHYDROPROPANOL, PENTAFLUORO-1-PROPANOL, 1,1-Dihydroperfluoropropanol, 1,1H-perfluoropropanol, 1-Propanol, 2,2,3,3,3-pentafluoro-, 2,2,3,3,3-pentafluoro-1-propano

Numbering system

CAS number:422-05-9

MDL number:MFCD00004673

EINECS number:207-012-7

RTECS number:UB8800000

BRN number:1743133

PubChem number:24855590

Physical property data

1. Physical property data

Properties: colorless liquid

Density (g/mL, 25/4 ℃): 1.505

Relative density (20℃, 4℃): 1.505

Melting point (ºC): -15

Boiling point (ºC, normal pressure): 80

Refractive index at normal temperature (n²⁵): 1.2882

Refractive index: 1.288

Flash point (ºC): Not available

Specific rotation (º): Not available

Autoignition point or ignition temperature (ºC): Not available

Vapor pressure (kPa, 25ºC): Not available

p>

Saturated vapor pressure (kPa, 60ºC): Not available

Heat of combustion (KJ/mol): Not available

Critical temperature (ºC): Not available

Critical pressure (KPa): Not available

Oil-water (octanol/ Log value of the partition coefficient (water): Not available

Upper explosion limit (%, V/V): Not available

Lower explosion limit (% ,V/V): Not available

Solubility: soluble in water

Toxicological data

2. Toxicological data:

Acute toxicity: LD50: 1000 mg/kg (orally in mice) LC50: 10000 mg/m3 (mouse inhalation).

Ecological data

3. Ecological data:

1. Other harmful effects: This substance may be harmful to the environment, and special attention should be paid to water bodies.

Molecular structure data

1. Molar refractive index: 18.23

2. Molar volume (cm³/mol): 102.8

3. Isotonic specific volume (90.2K ): 205.9

4. Surface tension (dyne/cm): 16.0

5, Polarizability (10^-24cm³): 7.22

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: 6

4. Number of rotatable chemical bonds: 1

5. Number of tautomers: none

6. Topological molecule polar surface area 20.2

7. Number of heavy atoms: 9

8. Surface charge: 0

9. Complexity: 94.9

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

None yet

Purpose

None yet

2,2,2-trifluoroethyl butyrate

Published by BDMAEE on 2024-03-01 | Permalink

Structural formula

Business number	04HS
Molecular formula	C6H9F3O2
Molecular weight	170.13
label	2,2,2-trifluoroethyl butyrate, CH3CH2CH2COOCH2CF3, aliphatic compounds

Numbering system

CAS number:371-27-7

MDL number:MFCD00077609

EINECS number:None

RTECS number:None

BRN number:1769212

PubChem number:24864780

Physical property data

一 , physical property data

Traits ：Not available

Density (g/mL,25/4℃): 1.127

Relative Vapor density (g/mL, air=1)：Not available

Melting point (ºC): Not available

Boiling point (ºC, normal pressure): 113

Boiling point (ºC, 5.2kPa): Not available

Refraction Rate: 1.347

Flash Point (ºC): Not available

Optical rotation (º): Not available

Spontaneous combustion Point or ignition temperature (ºC): Not available

Steam Pressure (kPa, 25ºC): Not available

saturated Vapor pressure (kPa, 60ºC): Not available

Burn Heat (KJ/mol):Not available

Critical Temperature (ºC): Not available

Critical Pressure (KPa): Not available

oil and water Log value of the (octanol/water) partition coefficient:Not available

Explosion Upper limit (%, V/V): Not available

Explosion Lower limit (%, V/V): Not available

Dissolve Properties: Not available

Toxicological data

Two , Toxicological data:

Acute toxicity: Not available .

Ecological data

Three , Ecological data:

1 ,Other harmful effects: This substance may be harmful to the environment, and special treatment should be given to water bodies. Notice.

Molecular structure data

1. Molar refractive index: 32.07

2. Molar volume (m³/mol）：147.4

3. isotonic specific volume (90.2K):319.2

4. Surface Tension (dyne/cm):21.9

5. Polarizability（10^-24cm³):12.71

Compute chemical data

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

2. Number of hydrogen bond donors: 0

3. Number of hydrogen bond acceptors: 5

4. Number of rotatable chemical bonds: 4

5. Number of tautomers: none

6. Topological molecule polar surface area 26.3

7. Number of heavy atoms: 11

8. Surface charge: 0

9. Complexity: 130

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

None yet

Purpose

None yet

p-iodoaniline

Published by BDMAEE on 2024-03-01 | Permalink

Structural formula

Business number	05K5
Molecular formula	C6H6NI
Molecular weight	219.02
label	4-iodoaniline, 4-iodoaniline, 1-amino-4-iodobenzene, p-aminoiodobenzene, p-Aminobenzene iodide, 1-Amino-4-iodobenzene, 4-iodo-Benzenamine

Numbering system

CAS number:540-37-4

MDL number:MFCD00007848

EINECS number:208-743-4

RTECS number:BY3850000

BRN number:774101

PubChem number:24857388

Physical property data

1. Character: white crystal

2. Density (g/ cm³,25/4℃): Undetermined

3. Relative vapor density (g/cm³,air=1): Undetermined

4. Melting point (ºC):61-63

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

6. Boiling point (ºC,8kPa): Undetermined

7. Refractive Index: Undetermined

8. Flash point (ºF): Undetermined

9. Specific optical rotation (º): Undetermined

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

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

12. Saturated vapor pressure (kPa,55.1ºC): 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 partition coefficient for water: undetermined

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

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

19. Solubility:Undetermined

Toxicological data

1, acute toxicity: oral administration to ratsLD50: 523mg/kg, no details except lethal dose;

Rat meridian unknown routeLDLo: 500mg/kg, no details except lethal dose;

Wild birds orally LD50 : 100mg/kg, no details except lethal dose;

Ecological data

This substance may be harmful to the environment, and special attention should be paid to water bodies.

Molecular structure data

1. Molar refractive index:43.39

2. Molar volume (m³/mol):113.7

3. Isotonic specific volume (90.2K): 308.7

4. Surface tension (dyne/cm): 54.1

5, Polarizability（10^-24cm³）：17.20

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: 0

5. Number of tautomers: none

6. Topological molecule polar surface area 26

7. Number of heavy atoms: 8

8. Surface charge: 0

9. Complexity: 66.9

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

Use and store according to specifications, no decomposition will occur, and avoid contact with oxides

Storage method

Stored in a cool, dry, well-ventilated warehouse. Keep away from fire and heat sources. Protect from direct sunlight. The packaging is sealed. They should be stored separately from acids and food chemicals, and avoid mixed storage. Suitable materials should be available in the storage area to contain spills.

Synthesis method

It is derived from the reaction of aniline and iodine in the presence of sodium bicarbonate. Add aniline and sodium bicarbonate to water, and slowly add crushed iodine in portions while stirring vigorously. After the addition is complete, continue stirring for 20 minutes. If the reaction solution is yellow, add a little sodium bisulfite to make it fade, and then filter it to get the crude product. The finished product is obtained by recrystallization from ethanol.

Purpose

This product is an intermediate for pesticides and dyes. Used in organic synthesis and dye industry

2-methyl-3-pentanone

Published by BDMAEE on 2024-03-01 | Permalink

Structural formula

Business number	05TL
Molecular formula	C6H12O
Molecular weight	100.16
label	Ethyl isopropyl ketone, Ethyl isopropyl ketone, Isopropyl ethyl ketone, 4-Methyl-3-pentanone, aliphatic compounds

Numbering system

CAS number:565-69-5

MDL number:MFCD00009314

EINECS number:209-288-4

RTECS number:None

BRN number:1698849

PubChem number:24845695

Physical property data

1. Properties: colorless or light yellow flammable liquid.

2. Boiling point (ºC, 101.3kPa): 112~116

3. Relative density (g/mL, 20/4ºC): 0.8106

4 . Refractive index (n20ºC): 1.3981

5. Flash point (ºC): 11

6. Solubility: slightly soluble in water, easily soluble in ethanol, benzene, miscible Soluble in acetone and ether. Soluble in chloroform.

7. Relative density (25℃, 4℃): 0.8059

8. Refractive index at room temperature (n²⁵): 1.3958

9. Solubility parameter (J·cm^-3)^0.5: 17.325

10. van der Waals area (cm²·mol^-1): 9.880×10⁹

11. van der Waals volume (cm³·mol^-1): 69.720

12. Gas phase standard combustion heat (enthalpy) (kJ·mol^-1): -3789.95

13. Gas phase standard claimed heat (enthalpy) (kJ·mol^-1): -286.10

14. Liquid phase standard combustion heat (enthalpy) (kJ ·mol^-1): -3750.16

15. Liquid phase standard claims heat (enthalpy) (kJ·mol^-1): -325.89

16. Liquid phase standard hot melt (J·mol^-1·K^-1): 207.3

Toxicological data

Irritating to eyes, mucous membranes and skin.

Ecological data

This substance may be harmful to the environment, and special attention should be paid to water bodies.

Molecular structure data

1. Molar refractive index: 29.83

2. Molar volume (cm³/mol): 125.0

3. Isotonic specific volume (90.2K ): 273.3

4. Surface tension (dyne/cm): 22.8

5. Polarizability (10^-24cm³): 11.82

Compute chemical data

1. Hydrophobic parameter calculation reference� (XlogP): 1.5

2. Number of hydrogen bond donors: 0

3. Number of hydrogen bond acceptors: 1

4. Rotatable chemical bonds Number: 2

5. Number of tautomers: 3

6. Topological molecule polar surface area 17.1

7. Number of heavy atoms: 7

8. Surface charge: 0

9. Complexity: 64.6

10. Number of isotope atoms: 0

11. Determine the atoms Number of stereocenters: 0

12. Uncertain number of stereocenters of atoms: 0

13. Determined 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

1. Easily burns when exposed to open flames or high heat.

2. Exist in flue-cured tobacco leaves and mainstream smoke.

Storage method

Seal the secret container and store it in a sealed main container in a cool, dry place.

Synthesis method

1. Tobacco: FC, 40.

Purpose

Used as solvent.

DL-Adrenaline

Published by BDMAEE on 2024-03-01 | Permalink

DL-adrenaline structural formula

Structural formula

Business number	048N
Molecular formula	C9H13NO3
Molecular weight	183.21
label	(±)Adrenaline, 3,4-Dihydroxy-α-(methylamino)benzyl alcohol, 4-[1-Hydroxy-2-(methylamino)ethyl]-1,2-benzenediol, (±)-Adrenalin, 3,4-Dihydroxy-α-(methylaminomethyl)benzyl alcohol, 4-[1-Hydroxy-2-(methylamino)ethyl]-1,2-benzenediol, Enzymes·Proteins·Peptides

Numbering system

CAS number:329-65-7

MDL number:MFCD00063027

EINECS number:206-347-6

RTECS number:DO2975000

BRN number:None

PubChem number:24894424

Physical property data

1. Characteristics: white crystal.

2. Density (g/mL,25/4℃): Undetermined

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

4. Melting point (ºC):230 (decomposition)

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 optical rotation (º): Undetermined

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

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

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

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

14. Critical temperature (ºC): Undetermined

15. Critical pressure (KPa): Undetermined

16. Oil and water (octanol/

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

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

19. Solubility: soluble in acetic acid、Mineral acid and alkali, slightly soluble in water and ethanol.

Toxicological data

Two , Toxicological data:

Acute Toxicity:Not available .

Ecological data

Three , Ecological data:

1 ,Other harmful effects: This substance may be harmful to the environment, and special treatment should be given to water bodies. Notice.

Molecular structure data

1. Molar refractive index: 49.33

2. Molar volume (m³/mol）：142.6

3. isotonic specific volume (90.2K):397.0

4. Surface Tension (dyne/cm):59.9

5. Polarizability（10^-24cm³):19.55

Compute chemical data

None yet

Properties and stability

None yet

Storage method

Seal and store in a dark place.

Synthesis method

None yet

Purpose

Biochemical research.