3-Nitrotrifluoride 3-nitrobenzotrifluoride

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:98-46-4

MDL number:MFCD00007260

EINECS number:202-670-1

RTECS number:XT3500000

BRN number:2051362

PubChem number:24849283

Physical property data

1. Properties: colorless liquid.

2. Density (g/mL, 25℃): 1.436

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

4. Melting point (ºC): -5

5. Boiling point (ºC, normal pressure): 200-205

6. Boiling point (ºC, kPa): Undetermined

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7. Refractive index: 1.472

8. Flash point (ºC): 87

9. Specific rotation (º): Undetermined

10. Autoignition point or ignition temperature (ºC): 475

11. Vapor pressure (mmHg, 40ºC): Undetermined

12. Saturated vapor pressure (kPa, 20ºC ): 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): 18.6

18. Lower explosion limit (%, V/V): 1.2

19. Solubility: soluble in ethanol, ether, benzene, toluene and other solvents.

Toxicological data

Acute toxicity: Rat oral LD50: 610mg/kg; Rat inhalation LC50: 870 mg/kg; Mouse oral LD50: 520mg/kg; Mouse inhalation LC50: 880 mg/m3/2H; Mouse peritoneal cavity LD50 :100mg/kg; Amphibian-frog subcutaneous LDL0: 573mg/kg;

Ecological data

This substance is slightly hazardous to water.

Molecular structure data

1. Molar refractive index: 37.77

2. Molar volume (cm³/mol): 134.7

3. Isotonic specific volume (90.2K ): 319.9

4. Surface tension (dyne/cm): 31.7

5. Dielectric constant:

6. Dipole moment (10^-24cm³):

7. Polarizability: 14.97

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: 5

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: 13

8. Surface charge: 0

9. Complexity: 199

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

Avoid contact with strong oxidizing agents.

This product is toxic. Mildly irritating to skin and mucous membranes. Decomposition by heat releases toxic fumes of nitrogen oxides and fluoride.

Storage method

Store in a cool, ventilated warehouse. Keep away from fire and heat sources. Keep container tightly sealed. should be kept away from oxidizer, do not store together. Equipped with the appropriate variety and quantity of fire equipment. Suitable materials should be available in the storage area to contain spills. Packed in 250kg plastic-lined iron drum. Store in a cool, ventilated warehouse. Store and transport separately from edible raw materials and oxidants.

Synthesis method

1. Obtained from nitration of benzene trifluoride. Add concentrated sulfuric acid into the reaction pot, add fuming sulfuric acid and concentrated nitric acid while stirring and cooling, heat to 40°C, add trichlorotoluene dropwise, and control the temperature to 40-45°C. After the addition is completed, react at 50-55°C for 3 hours, cool to room temperature, and let stand to separate the lower acid solution. Put the upper liquid into 5 times the amount of ice water, let it stand for layering, and wash the separated nitro compounds with 2% sodium carbonate solution and water to obtain m-nitrotrifluorotoluene. The yield is close to 93%.

2. The preparation method is: Add concentrated sulfuric acid and concentrated nitric acid to the reaction bottle, start stirring, add trifluorotoluene dropwise, and control the reaction temperature at about 50°C. After the dropwise addition, continue stirring for 2 hours, then leave to separate and separate the waste acid and organic matter. The phase is washed with water, alkali and water in sequence until pH=7~8. The crude product contains approximately 91% meta-body, 6.8% ortho-body and 2.0% para-body. The crude product is fractionated to obtain 3-trifluoromethyl. Nitrobenzene.

Purpose

Used as pharmaceutical, pesticide, and dye intermediates.