• Numbering system
• Physical property data
• Toxicological data
• Ecological data
• Molecular structure data
• Computing chemical data
• More
  • Properties and Stability
  • Storage method
  • Synthesis method
  • Purpose

Numbering system

CAS number:95-79-4

MDL number:MFCD00007779

EINECS number:202-452-6

RTECS number:XU5075000

BRN number:878504

PubChem number:24892755

Physical property data

1. Properties: Brown flaky crystals with pungent odor.

2. Density (g/mL, 20℃): 0.973

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

4. Melting point (oC): 26

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

6. Boiling point (oC, 96.2kPa): 237

7. Refractive index: 1.584

8. Flash point (oC): 160

9. Specific rotation (o): Undetermined

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

11. Vapor pressure (mmHg, oC): Undetermined

12. Saturated vapor pressure (kPa, 237oC) : 96.2

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

14. Critical temperature (oC): Undetermined

15. Critical pressure ( KPa): Undetermined

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

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

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

19. Solubility: Soluble in hot ethanol.

Toxicological data

1. Acute toxicity: rat oral LD50: 464mg/kg; dog oral LDLo: >100mg/kg; mammal oral LDLo: >200mg/kg;

2. Chronic toxicity /Carcinogenicity

Oral TDLo in rats: 164mg/kg/78W-C; Oral TDLo in mice: 131mg/kg/78W-C; Oral TDLo in mice: 262mg/kg/78W- C;

3. Mutagenicity

Oral gene mutation in mice: 50mg/kg;

Oral DNA inhibition in mice: 200mg/ kg;

Ecological data

This substance is slightly hazardous to water.

Molecular structure data

1. Molar refractive index: 40.20

2. Molar volume (cm³/mol): 119.9

3. Isotonic specific volume (90.2K ): 306.6

4. Surface tension (dyne/cm): 42.7

5. Polarizability (10-24cm3): 15.94

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: 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 stereocenters of atoms: 0

13. Determined number of stereocenters of chemical bonds: 0

14. Uncertain number of stereocenters of chemical bonds Number of structural centers: 0

15. Number of covalent bond units: 1

Properties and stability

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

Storage method

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

Synthesis method

It is produced by chlorination and reduction of o-nitrotoluene.

Purpose

Used in organic synthesis.

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