2-Nitro-m-xylene 2-Nitro-m-xylene

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:81-20-9

MDL number:MFCD00007181

EINECS number:201-333-6

RTECS number:ZE4686000

BRN number:2046066

PubChem number:24865614

Physical property data

1. Properties: light yellow liquid^[1]

2. Melting point (℃): 14~16^[2]

3. Boiling point (℃): 225~226^[3]

4. Relative density (water=1): 1.11^[4]

5. Octanol/water partition coefficient: 2.95^[5]

6. Flash point (℃): 87.78^{[6 ]}

7. Solubility: Insoluble in water, easily soluble in ethanol. ^[7]

Toxicological data

1. Acute toxicity^[8] LD50: 45mg/kg (mouse vein)

2. Irritation strong> No information yet

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 (10^-24cm³): 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: 143

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^[12] Heating

4. Polymerization hazard^[13] No polymerization

5. Decomposition products^[14] Nitrogen oxides

Storage method

Storage Precautions^[15] Stored in a cool, ventilated warehouse. Keep away from fire and heat sources. �Keep containers 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. The storage area should be equipped with emergency release equipment and suitable containment materials.

Synthesis method

Obtained from nitration of m-xylene. Cool m-xylene to below 10°C, and add precooled mixed acid (56.5% sulfuric acid, 28.5% nitric acid, 15% water) in batches. The first batch of mixed acid was added at 15-17°C in about 3 hours; the second batch was controlled at a temperature of 17-25°C and was added in 2 hours; the third batch was kept at 25-30°C and was added in 1 hour. After the addition is completed, keep stirring at 30°C for 2 hours. Let stand and separate into layers. Take the upper layer of nitrated oil and wash it with water until it is no longer acidic to the Congo red test paper. Distill under reduced pressure to collect the crude fraction at 105-145°C (14.6kPa), then distill under reduced pressure to collect the fraction at 100-110°C (13.3kPs), which is 2-nitro-m-xylene.

Purpose

1. Used in organic synthesis. ^[16]