3,4-Dimethylnitrobenzene 3,4-Dimethylnitrobenzene

Structural formula

• 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: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]