m-Trifluoromethylphenol m-Hydroxybenzotrifluoride

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:98-17-9

MDL number:MFCD00002299

EINECS number:202-645-5

RTECS number:GP3510000

BRN number:2045663

PubChem number:24879020

Physical property data

1. Properties: light yellow oily liquid.

2. Density (g/mL, 25℃): 1.333

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

4. Melting point (ºC): -2

5. Boiling point (ºC, normal pressure): 178-179

6. Boiling point (ºC, kPa): Undetermined

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7. Refractive index: 1.458

8. Flash point (ºC): 73

9. Specific rotation (º): Undetermined

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

11. Vapor pressure (mmHg, 40ºC): 0.56

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): Undetermined

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

19. Solubility: Easily soluble in ethanol, benzene, ether and other organic solvents, difficult to dissolve in Water is irritating.

Toxicological data

Acute toxicity: rat intravenous injection LD50: 57mg/kg;

Ecological data

This substance is slightly hazardous to water.

Molecular structure data

1. Molar refractive index: 33.11

2. Molar volume (cm³/mol): 121.3

3. Isotonic specific volume (90.2K ): 279.4

4. Surface tension (dyne/cm): 28.1

5. Dielectric constant:

6. Dipole moment (10^-24cm³):

7. Polarizability: 13.12

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: 4

4. Number of rotatable chemical bonds: 0

5. Number of tautomersAmount: 3

6. Topological molecule polar surface area 20.2

7. Number of heavy atoms: 11

8. Surface charge: 0

9. Complexity: 132

10. Number of isotope atoms: 0

11. Determine the number of atomic stereocenters: 0

12. Uncertain Number of atomic stereocenters: 0

13. Determined number of stereocenters of chemical bonds: 0

14. Uncertain number of stereocenters of chemical bonds: 0

15 .Number of covalent bond units: 1

Properties and stability

Avoid contact with oxidants and acidic substances.

Storage method

Store in a cool, ventilated warehouse. Keep away from fire and heat sources. Protect from direct sunlight. Keep container tightly sealed. They should be stored separately from oxidants and acidic substances, 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

None

Purpose

Used as pesticide, pharmaceutical and dye intermediates.