3 – Page 13 – BDMAEE

3,5-Diiodo-4-pyridone-1-acetic acid 3,5-Diiodo-4-pyridone-1-acetic acid

Published by BDMAEE on 2024-01-12 | Permalink

Structural formula

Business number	02KE
Molecular formula	C7H5I2NO3
Molecular weight	404.93
label	1,4-Dihydro-3,5-diiodo-4-oxo-1-pyridineacetic acid

Numbering system

CAS number:101-29-1

MDL number:MFCD00006185

EINECS number:202-932-5

RTECS number:None

BRN number:None

PubChem ID:None

Physical property data

1. Characteristics: Undetermined

2. Density (g/mL, 30℃): Undetermined

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

4. Melting point (ºC): 244

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

6. Boiling point (ºC) ,0.266KPa): Not determined

7. Refractive index: Not determined

8. Flash point (ºC): Not determined

9. Specific rotation (º): Not determined

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

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

12. Saturated vapor pressure (kPa, 25ºC): 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: Undetermined

Toxicological data

None yet

Ecological data

None yet

Molecular structure data

1. Molar refractive index: 63.28

2. Molar volume (cm³/mol): 150.8

3. Isotonic specific volume (90.2K ): 453.6

4. Surface tension (dyne/cm): 81.8

5. Dielectric constant:

6. Dipole moment (10^-24cm³):

7. Polarizability: 25.08

Compute chemical data

1. Reference value for hydrophobic parameter calculation (XlogP): 1.2

2. Number of hydrogen bond donors: 1

3. Number of hydrogen bond acceptors: 4

4. Number of rotatable chemical bonds: 2

5. Number of tautomers: none

6. Topological molecule polar surface area 57.6

7. Number of heavy atoms: 13

8. Surface charge: 0

9. Complexity: 300

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

Save��method

None yet

Synthesis method

None yet

Purpose

None yet

3,4,4′-Trichlorodiphenylurea 3,4,4′-Trichlorocarbanilide

Published by BDMAEE on 2024-01-12 | Permalink

Structural formula

Business number	02K9
Molecular formula	C13H9Cl3N2O
Molecular weight	315.58
label	Triclocarba, Triclocarban, Kang Jiexin, 3,4,4’-Trichlorodiphenylurea, N-(4-chlorophenyl)-N’-(3,4-dichlorophenyl)urea, 1-(4-Chlorophenyl)-3-(3,4-dichlorophenyl)urea, TCC, Triclocarban, Cl2C6H3NHCONHC6H4Cl

Numbering system

CAS number:101-20-2

MDL number:MFCD00013254

EINECS number:202-924-1

RTECS number:FE1250000

BRN number:None

PubChem number:24846715

Physical property data

1. Properties: white powder.

2. Density (g/mL, 25℃): Undetermined

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

4. Melting point (ºC): 250-260

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

6. Boiling point (ºC, 2mmHg): Undetermined

7. Refractive index: Undetermined

8. Flash point (ºC): 150

9. Specific rotation (º): Undetermined

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

11. Vapor pressure (mmHg, 25ºC): <0.1

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: Undetermined

Toxicological data

None yet

Ecological data

None yet

Molecular structure data

1. Molar refractive index: 79.75

2. Molar volume (cm³/mol): 205.7

3. Isotonic specific volume (90.2K ): 573.0

4. Surface tension (dyne/cm): 60.2

5. Dielectric constant:

6. Dipole moment (10^-24cm³):

7. Polarizability: 31.61

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: 1

4. Yes��Number of chemical bonds converted: 2

5. Number of tautomers: 3

6. Topological molecule polar surface area 41.1

7. Heavy atoms Number: 19

8. Surface charge: 0

9. Complexity: 308

10. Number of isotope atoms: 0

11. Determine the number of stereocenters of atoms: 0

12. Determine the number of stereocenters of atoms: 0

13. Determine the number of stereocenters of chemical bonds: 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

Used as a daily chemical bacteriostatic agent.

3,4-Dimethoxybenzoylmethylamine (3,4-Dimethoxybenzyl)methylamine

Published by BDMAEE on 2024-01-12 | Permalink

Structural formula

Business number	01CU
Molecular formula	C10H15NO2
Molecular weight	181.23
label	N-methyl-3,4-dimethoxybenzylamine, 3,4-Dimethoxy-N-methylbenzylamine, (H3CO)2C6H3CH2NHCH3

Numbering system

CAS number:63-64-9

MDL number:MFCD00837593

EINECS number:None

RTECS number:None

BRN number:None

PubChem number:24882383

Physical property data

1. Character: Uncertain

2. Density (g/mL,25/4℃):0.951

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

4. Melting point (ºC): Unsure

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

6. Boiling point (ºC, 0.5mmHg):103-106

7. Refractive index:1.5410

8. Flash Point (ºF): >230

9. Specific optical rotation (º): Unsure

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

11. Vapor pressure (kPa,25ºC): Unsure

12. Saturated vapor pressure (kPa,60ºCExplosion limit (%,V/V): Unsure

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

19. Solubility:Not sure

Toxicological data

None yet

Ecological data

None yet

Molecular structure data

1. Molar refractive index: 52.75

2. Molar volume (m³/mol）：179.0

3. isotonic specific volume (90.2K):425.1

4. Surface Tension (dyne/cm):31.7

5. Polarizability（10^-24cm³):20.91

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: 3

4. Number of rotatable chemical bonds: 4

5. Number of tautomers: none

6. Topological molecule polar surface area 30.5

7. Number of heavy atoms: 13

8. Surface charge: 0

9. Complexity: 141

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

This product should be sealed and stored in a cool, dry place.

Synthesis method

None yet

Purpose

None yet

nbsp; Isotonic specific volume (90.2K):425.1

4. Surface Tension (dyne/cm):31.7

5. Polarizability（10^-24cm³):20.91

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: 3

4. Number of rotatable chemical bonds: 4

5. Number of tautomers: none

6. Topological molecule polar surface area 30.5

7. Number of heavy atoms: 13

8. Surface charge: 0

9. Complexity: 141

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

This product should be sealed and stored in a cool, dry place.

Synthesis method

None yet

Purpose

None yet

3,7-Dimethyl-3-octanol 3,7-Dimethyloctan-3-ol

Published by BDMAEE on 2024-01-11 | Permalink

Structural formula

Business number	01NC
Molecular formula	C10H22O
Molecular weight	158.28
label	Tetrahydroaldol, Tetrahydrolinalol, 3,7-dimethyl-3-octanol, Tetrahydrolinalool, Tetrahydrolinalool, alcohol solvent

Numbering system

CAS number:78-69-3

MDL number:MFCD00004482

EINECS number:201-133-9

RTECS number:RH0905000

BRN number:1719622

PubChem number:24858757

Physical property data

1. Properties: colorless liquid with a more pleasant floral aroma than linalool.

2. Density (g/mL, 25/4℃): 0.826

3. Relative density (20℃, 4℃): 0.830

4 . Melting point (ºC): -118.5℃

5. Boiling point (ºC, normal pressure): 71~73(799.8pa)

6. Refractive index at room temperature _(n²⁰_D): 1.434

7. Refractive index: 1.431-1.435

8. Flash point ( ºC): 76

9. Refractive index at room temperature (n²⁵): 1.433

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

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

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

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

14. Critical temperature (ºC): Uncertain

15. Critical pressure (KPa): Uncertain

16 . The logarithmic value of the oil-water (octanol/water) partition coefficient: Uncertain

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

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

19. Solubility: Insoluble in water, soluble in ethanol, ether and other organic solvents

Toxicological data

1. Acute toxicity

Rat caliber LD50: >5mg/kg;

Mouse caliber LD50: 4500mg/kg;

Rabbit skin LD50 : >5mg/kg;

2. Neurotoxicity

Rabbit skin test: 10mg/24H;

Ecological data

None yet

Molecular structure data

5. Molecular property data:

1. Molar refractive index: 49.83

2. Molar volume (cm³/mol): 191.5

3. Isotonic specific volume (90.2K): 439.2

4. Surface tension (dyne/cm): 27.6

5. Polarizability (10^-24cm³): 19.75

Compute chemical data

1. Reference value for hydrophobic parameter calculation (XlogP): 3.3

2. Number of hydrogen bond donors: 1

3. Number of hydrogen bond acceptors: 1

4. Number of rotatable chemical bonds: 5

5. Number of tautomers: none

6. Topological molecule polar surface area 20.2

7. Number of heavy atoms: 11

8. Surface charge: 0

9. Complexity: 99

10. Number of isotope atoms: 0

11. Determine the number of atomic stereocenters: 0

12. Uncertain number of atomic stereocenters: 1

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. Found in flue-cured tobacco leaves.

2. It is more stable to oxidation than linalool.

Storage method

This product should be kept sealed.

Synthesis method

1. It can be obtained by hydrogenation of linalool.

2. Tobacco: FC, 18.

Purpose

Can be used in daily chemical and food flavors and organic synthesis reagents.

3,6-Dimethyl-4-octyne-3,6-diol 3,6-Dimethyl-4-octyne-3,6-diol

Published by BDMAEE on 2024-01-11 | Permalink

Structural formula

Business number	01NA
Molecular formula	C10H18O2
Molecular weight	170.25
label	3,6-dimethyl-4-octyne-3,6-diol, 3,6-dimethyl-4-octyne-3,6-diol, 3,6-Dimethyloct-4-yne-3,6-diol, 3,6-Dimethyl-3,6-dihydroxy-4-octyne, Surfynol 82

Numbering system

CAS number:78-66-0

MDL number:MFCD00004480

EINECS number:201-131-8

RTECS number:RI2650000

BRN number:None

PubChem ID:None

Physical property data

1. Characteristics: Crystalline solid.

2. Density (g/mL,25/4℃）：0.933

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

4. Melting point (ºC): 53-55℃

5. Boiling point (ºC,Normal pressure):222℃

6. Boiling point (ºC,5.2kPa): Unsure

7. Refractive index: Uncertain

8. Flashpoint (ºC): Unsure

9. Specific optical rotation (º): Unsure

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

11. Vapor pressure (kPa,25ºC): Unsure

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

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

14. Critical temperature (�com:office:office” />

Mouse caliber LD50: 825mg/kg;

Ecological data

None yet

Molecular structure data

5. Molecular property data:

1. Molar refractive index: 49.38

2. Molar volume (m³/mol）：172.0

3. isotonic specific volume (90.2K):431.8

4. Surface Tension (dyne/cm):39.7

5. Polarizability（10^-24cm³):19.57

Compute chemical data

1. Reference value for hydrophobic parameter calculation (XlogP): 1.2

2. Number of hydrogen bond donors: 2

3. Number of hydrogen bond acceptors: 2

4. Number of rotatable chemical bonds: 4

5. Number of tautomers: none

6. Topological molecule polar surface area 40.5

7. Number of heavy atoms: 12

8. Surface charge: 0

9. Complexity: 190

10. Number of isotope atoms: 0

11. Determine the number of atomic stereocenters: 0

12. Uncertain number of atomic stereocenters: 2

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

This product should be kept sealed.

Synthesis method

From acetylene and2- Acquired from the reaction of butanone

Purpose

Used as viscosity reducer for polyethylene plastisol, aniline Anti-gelling agent for ink, heat stabilizer for polyvinyl chloride, wetting agent for cosmetic soaps and shampoos, polyol components of polyurethane and polyester, defoaming agent for electroplating solutions, dispersants for dyes, etc.

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Compute chemical data

1. Reference value for hydrophobic parameter calculation (XlogP): 1.2

2. Number of hydrogen bond donors: 2

3. Number of hydrogen bond acceptors: 2

4. Number of rotatable chemical bonds: 4

5. Number of tautomers: none

6. Topological molecule polar surface area 40.5

7. Number of heavy atoms: 12

8. Surface charge: 0

9. Complexity: 190

10. Number of isotope atoms: 0

11. Determine the number of atomic stereocenters: 0

12. Uncertain number of atomic stereocenters: 2

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

This product should be kept sealed.

Synthesis method

From acetylene and2- Acquired from the reaction of butanone

Purpose

Used as viscosity reducer for polyethylene plastisol, aniline Anti-gelling agent for ink, heat stabilizer for polyvinyl chloride, wetting agent for cosmetic soaps and shampoos, polyol components of polyurethane and polyester, defoaming agent for electroplating solutions, dispersants for dyes, etc.

3,6-Dimethyl-3,6-octanediol 3,6-Dimethyl-3,6-octanediol

Published by BDMAEE on 2024-01-11 | Permalink

Structural formula

Business number	01N9
Molecular formula	C10H22O2
Molecular weight	174.28
label	3,6-Dimethyloctan-3,6-diol, Dimethyloctanedioldimeso, 3,6-dimethyloctane-3,6-diol, 3,6-dimethyl-3,6-octanediol

Numbering system

CAS number:78-65-9

MDL number:MFCD00021827

EINECS number:201-130-2

RTECS number:None

BRN number:None

PubChem ID:None

Physical property data

1. Characteristics: White solid.
2. Density ( g/mL,25/4℃): Unsure

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

4. Melting point (ºC): Unsure

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

6. Boiling point (ºC,5.2kPa): Unsure

7. Refractive index: Uncertain

8. Flash Point (ºC): Unsure

9. Specific optical rotation (º): Unsure

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

11. Vapor pressure (kPa,25ºC): Unsure

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

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

19. Solubility: Uncertain

Toxicological data

None yet

Ecological data

None yet

Molecular structure data

1. Molar refractive index: 51.37

2. Molar volume (m³/mol）：188.7

3. isotonic specific volume (90.2K):453.6

4. Surface Tension (dyne/cm):33.3

5. Polarizability（10^-24cm³):20.36

Compute chemical data

1. Reference value for hydrophobic parameter calculation (XlogP): 1.9

2. Number of hydrogen bond donors: 2

3. Number of hydrogen bond acceptors: 2

4. Number of rotatable chemical bonds: 5

5. Number of tautomers: none

6. Topological molecule polar surface area 40.5

7. Number of heavy atoms: 12

8. Surface charge: 0

9. Complexity: 120

10. Number of isotope atoms: 0

11. Determine the number of atomic stereocenters: 0

12. Uncertain number of atomic stereocenters: 2

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

This product should be kept sealed.

Synthesis method

None yet

Purpose

None yet

AN style=”FONT-SIZE: 9pt; FONT-FAMILY: 宋体; mso-ascii-font-family: Arial; mso-hansi-font-family: Arial; mso-bidi-font-family: Arial”>):453.6

4. Surface Tension (dyne/cm):33.3

5. Polarizability（10^-24cm³):20.36

Compute chemical data

1. Reference value for hydrophobic parameter calculation (XlogP): 1.9

2. Number of hydrogen bond donors: 2

3. Number of hydrogen bond acceptors: 2

4. Number of rotatable chemical bonds: 5

5. Number of tautomers: none

6. Topological molecule polar surface area 40.5

7. Number of heavy atoms: 12

8. Surface charge: 0

9. Complexity: 120

10. Number of isotope atoms: 0

11. Determine the number of atomic stereocenters: 0

12. Uncertain number of atomic stereocenters: 2

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

This product should be kept sealed.

Synthesis method

None yet

Purpose

None yet

Isobornanamine Methyl(2,3,3-trimethyltrinorbornan-2-yl)amine

Published by BDMAEE on 2024-01-11 | Permalink

Structural formula

Business number	01BE
Molecular formula	C25H41N
Molecular weight	355.60
label	None

Numbering system

CAS number:60-40-2

MDL number:None

EINECS number:200-476-1

RTECS number:None

BRN number:None

PubChem ID:None

Physical property data

1. Properties: crystalline.

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

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

4. Melting point (ºC): 245.5~246.5℃ (decomposition)

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

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

7. Refractive index: Not determined

8. Flash point (ºC): Not determined

9. Specific rotation ( º): Not 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 Determined

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: Solubility (g/ 100ml): 21.2 in water, 8.2 in ethanol, 10.4 in glycerol, and 2.1 in isopropyl alcohol. The pH of 1% aqueous solution is 6.0 to 7.5.

Toxicological data

1. Acute toxicity: Mouse oral LD50: 90mg/kg; Mouse intraperitoneal LD50: 40mg/kg; Mouse subcutaneous LD50: 37500ug/kg; Mouse intravenous LD50: 11900ug/kg

Ecological data

None yet

Molecular structure data

1. Molar refractive index: 105.23

2. Molar volume (cm³/mol): 300.9

3. Isotonic specific volume (90.2K ): 789.1

4. Surface tension (dyne/cm): 47.2

5. Polarizability (10-24cm3): 41.71

Compute chemical data

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

2. Number of hydrogen bond donors: 1

3. Number of hydrogen bond acceptors: 1

4. Number of rotatable chemical bonds: 1

5. Number of tautomers: none

6. Topological molecule polar surface area 12

7. Number of heavy atoms: 12

8. Surface charge: 0

9. Complexity: 197

10. Number of isotope atoms: 0

11. Determine the number of atomic stereocenters: 0

12. Uncertain number of atomic stereocenters: 3

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

This product should be kept sealed.

Synthesis method

It is produced by reduction of camphene and sodium thiocyanate.

Purpose

For biochemical research. Antihypertensive drugs.

The hydrochloride is a white odorless or almost odorless crystalline powder, slightly bitter, soluble in water and ethanol, easily soluble in chloroform, and insoluble in ether. This product is a ganglion blocking drug. It is clinically used for hypertensive crisis, hypertensive encephalopathy or severe hypertension in which other antihypertensive drugs are ineffective, especially for those with acute heart failure and pulmonary heart swelling. It can also be used as a controlled blood pressure lowering during anesthesia. The preparation is a tablet.

3,4-Dimethylnitrobenzene 3,4-Dimethylnitrobenzene

Published by BDMAEE on 2024-01-10 | Permalink

Structural formula

Business number	02FV
Molecular formula	C8H9NO2
Molecular weight	151.16
label	4-Nitro-o-xylene, 1,2-Dimethyl-4-nitrobenzene, 4-nitro-1,2-xylene, 4-Nitroxylene, 1,2-Dimethyl-4-nitrobenzene, 4-Nitro-o-xylene, (Ch3)2c6h3no2

Numbering system

CAS number:99-51-4

MDL number:MFCD00007268

EINECS number:202-761-6

RTECS number:None

BRN number:2043245

PubChem number:24897599

Physical property data

1. Character: yellow flake crystal^[1]

2. Melting point (℃): 29~31^{[2 ]}

3. Boiling point (℃): 258^[3]

4. Relative density (water=1): 1.14^[4]

5. Saturated vapor pressure (kPa): 2.67 (143℃)^[5]

6. Octanol /Water partition coefficient: 2.91^[6]

7. Flash point (℃): 110^[7]

8 .Solubility: Insoluble in water, slightly soluble in hot ethanol, soluble in ether. ^[8]

Toxicological data

1. Acute toxicity No data available

2. Irritation No data available

Ecological data

1. Ecotoxicity No data available

2. Biodegradability No data available

3 .Non-biodegradability No information available

4. Other harmful effects^[9] This substance is harmful to the environment and should be treated with special Pay attention to water pollution.

Molecular structure data

1. Molar refractive index: 42.44

2. Molar volume (cm³/mol): 133.8

3. Isotonic specific volume (90.2K ): 338.0

4. Surface tension (dyne/cm): 40.7

5. Polarizability: 16.82

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 45.8

7. Number of heavy atoms: 11

8. Surface charge: 0

9. Complexity: 153

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. Stability^[10] Stable

2. Incompatible substances^[11] Strong oxidizing agent, strong reducing agent, strong alkali

3. Conditions to avoid contact with^[12] Heating

4. Polymerization hazard^[13] No polymerization

5. Decomposition products^[14] Nitrogen oxides

Storage method

Storage Precautions^[15] Store in a cool, ventilated warehouse. Keep away from fire and heat sources. The packaging is sealed. They should be stored separately from oxidants, reducing agents, alkalis, 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

None yet

Purpose

1. Used in organic synthesis. ^[16]

3,4-Dihydroxybenzoic acid 3,4-Dihydroxybenzoic acid

Published by BDMAEE on 2024-01-10 | Permalink

Structural formula

Business number	02FU
Molecular formula	C7H6O4
Molecular weight	154.12
label	protocatechuic acid, Catechol-4-carboxylic acid, Protocatechuic acid, Catechol-4-carboxylic acid, (Ho)2c6h3cooh, acidic solvent

Numbering system

CAS number:99-50-3

MDL number:MFCD00002509

EINECS number:202-760-0

RTECS number:UL0560000

BRN number:1448841

PubChem ID:None

Physical property data

1. Properties: White to slightly brown needle-like crystals.

2. Density (g/mL, 25℃): 1.559

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

4. Melting point (ºC): 197-200 (dec)

5. Boiling point (ºC, normal pressure): 410.7

6. Boiling point (ºC, 51mmHg): Undetermined

7. Refractive index: Undetermined

8. Flash point (ºC): 216.3

9. Specific rotation (º): Undetermined

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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: Soluble in hot water, ethanol and ether, slightly soluble In cold water, insoluble in benzene.

Toxicological data

1. Acute toxicity: Mouse peritoneal cavity LD50:> 800mg/kg; 2. Conversion: DNA inhibitory experiment: Human lymphocyte, 1mmol/L; mutation experiment in mammalian body cells: mice lymphocyte, 300mg 300mg /L; Cell production analysis experiment: hamster ovary, 3mg/L;

Ecological data

This substance is slightly hazardous to water.

Molecular structure data

None yet

Compute chemical data

1. Hydrophobic parameter calculation reference value (XlogP): 1.1

2. Number of hydrogen bond donors: 3

3. Number of hydrogen bond acceptors: 4

4. Rotatable chemistry��Number: 1

5. Number of tautomers: 12

6. Topological molecular polar surface area (TPSA): 77.8

7. Number of heavy atoms: 11

8, Surface charge: 0

9, Complexity: 157

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 strong oxidants and alkali.

2. Exist in flue-cured tobacco leaves, burley tobacco leaves, oriental tobacco leaves and smoke.

Storage method

Store in a cool, dry and ventilated special explosives warehouse. Keep away from fire and heat sources. They should be stored separately from oxidants and strong alkali, 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. Suitable materials should be available in the storage area to contain spills.

Synthesis method

1. Obtained from vanillin through alkali melting and acidification.

2. Tobacco: OR, 44; FC, 54; BU, 26.

Purpose

Used as dyes, pharmaceutical intermediates, and analytical reagents (iron determination).

1,3,5-Trinitrobenzene 1,3,5-Trinitrobenzene

Published by BDMAEE on 2024-01-10 | Permalink

Structural formula

Business number	02FP
Molecular formula	C6H3N3O6
Molecular weight	213.1
label	Symmetric trinitrobenzene, s-Trinitrobenzene, Tnb, 1,3,5-Trinitro-benzen, Benzene,1,3,5-Trinitro-, benzite, Rcra waste number u234, Rcrawastenumberu234, S-trinitrobenzene

Numbering system

CAS number:99-35-4

MDL number:MFCD00059179

EINECS number:202-752-7

RTECS number:DC3850000

BRN number:None

PubChem ID:None

Physical property data

1.Characteristics: white or yellow orthorhombic crystal. ^[1]

2. Melting point (℃): 123^[2]

3. Boiling point (℃): 315 (Decomposition) ^[3]

4. Relative density (water = 1): 1.76^[4]

5. Saturated vapor pressure (kPa): 0.27 (175℃)^[5]

6. Heat of combustion (kJ/mol): -2774.3^[6]

7. Critical temperature (℃): 562^[7]

8. Critical pressure (MPa): 3.39^[8]

9. Octanol/water partition coefficient: 1.10^[9]

10. Solubility: insoluble in water, slightly soluble in heat Ethanol is easily soluble in ether, acetone and benzene. ^[10]

Toxicological data

1. Skin/eye irritation: Standard Dresser test: rabbit eye contact, 100mgREACTION SEVERITY, strong reaction;

2. Acute toxicity: rat oral LD50: 275mg/kg; small Mouse oral LD50: 572mg/kg; intravenous injection LD50 in mice: 32mg/kg; rabbit skin contact LD: >2mg/kg; guinea pig oral LD50: 730mg/kg;

3. Other multiple doses Toxicity: Rat oral TDLo: 3640μg/kg/26W-I; Rat oral TDLo: 710mg/kg/10D-I; Rat oral TDLo: 2070mg/kg/90D-C; Rat oral TDLo: 355mg/kg/10D-I; Oral TDLo for dogs: 400mg/kg/4D-I;

4. Mutagenicity: Mutant microorganism test: bacteria – Salmonella typhimurium, 10μg/plate;

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5. Acute toxicity ^[11] LD50: 275mg/kg (oral in rats); 572mg/kg (oral in mice); 730mg/ kg (guinea pig oral)

6. Irritation ^[12] Rabbit eye: 100mg, severe irritation.

7. Mutagenicity ^[13] Microbial mutagenicity: Salmonella typhimurium 10μg/dish.

Ecological data

1. Ecotoxicity No data available

2. Biodegradability No data available

3 .Non-biodegradability No information available

4. Other harmful effects^[14] This substance is harmful to the environment and should be treated with special Pay attention to water pollution.

Molecular structure data

1. Molar refractive index: 45.88

2. Molar volume (cm³/mol): 124.9

3. Isotonic specific volume (90.2K ): 373.7

4. Surface tension (dyne/cm): 80.0

5. Polarizability: 18.19

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: 6

4. Number of rotatable chemical bonds: 0

5. Number of tautomers: none

6. Topological molecule polar surface area 138

7. Number of heavy atoms: 15

8. Surface charge: 0

9. Complexity: 229

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. Stability^[15] Stable

2. Incompatible substances^[16] Strong oxidants, ammonia, amines, etc.

3. Conditions to avoid contact^[17] Heat, impact, friction, vibration

4. Polymerization hazard^[18] No polymerization

5. Decomposition products^[19] Nitrogen oxides

Storage method

Storage Precautions^[20] Store in a cool, dry and ventilated warehouse dedicated to explosives. The storage temperature does not exceed 32°C and the relative humidity does not exceed 80%. If it contains water as a stabilizer, the storage temperature should not be lower than 1°C, the relative humidity should be less than 80%, and it should be kept away from fire and heat sources. They should be stored separately from oxidants, reducing agents, active metal powders and alkalis, 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. Suitable materials should be available in the storage area to contain spills. Vibration, impact and friction are prohibited.

Synthesis method

None yet

Purpose

Used as an explosive and as a pH indicator in analytical chemistry. ^[21]