m-Toluic Acid m-Toluic Acid

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:99-04-7

MDL number:MFCD00002523

EINECS number:202-723-9

RTECS number:XU1200000

BRN number:970526

PubChem number:24889290

Physical property data

1. Properties: Prismatic crystals precipitate from water or ethanol.

2. Density (g/mL, 25℃): 1.054

3. Relative density (25℃, 4℃): 1.054¹¹²

4. Melting point (ºC): 108~110

5. Boiling point (ºC, normal pressure): 263

6. Crystal phase standard combustion heat (enthalpy )(kJ·mol^-1): -3865.26

7. Refractive index_(n²⁰_{D )}: 1.509

8. Gas phase standard combustion heat (enthalpy) (kJ·mol^-1): -3961.91

9. Gas phase Standard claimed heat (enthalpy) (kJ·mol^-1): -329.49

10. Crystal phase standard claimed heat (enthalpy) (kJ·mol^-1): -426.14

11. Vapor pressure (mmHg, 20ºC): Undetermined

12. Saturated vapor pressure (kPa, ºC): Undetermined

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

14. Critical temperature (ºC): Undetermined

15. Critical pressure (KPa): Undetermined

16. The logarithmic value of the oil-water (octanol/water) partition coefficient: Undetermined

17. The upper limit of explosion (%, V/V): Undetermined

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

19. Solubility: soluble in water, easily soluble in alcohol and ether.

20. Flash point (ºC): 150

Toxicological data

1. Acute toxicity: rat oral LD: >5mg/kg; mouse oral LD50: 1630mg/kg; mouse peritoneal cavity LD50: 562mg/kg; 2. Other multi-dose toxicity: rat oral TDLo: 26mg /kg;

Ecological data

This substance is harmful to the environment and can cause pollution to water bodies and the atmosphere. Organic acids can easily form acid rain during atmospheric chemistry and atmospheric physical changes. Therefore, when the pH value drops below 5, it will cause serious harm to animals and plants. The reproduction and development of fish will be seriously affected. Metals in the soil and water sediments in the watershed can be dissolved into the water and poisoned.fish. Acidification of water bodies will also lead to changes in the composition and structure of aquatic organisms. Acid-resistant algae and fungi will increase, while root plants, bacteria and vertebrates will decrease, and the decomposition rate of organic matter will decrease. Acidification will seriously lead to the reduction or death of fish in lakes and rivers.

Molecular structure data

1. Molar refractive index: 38.00

2. Molar volume (cm³/mol): 118.2

3. Isotonic specific volume (90.2K ): 307.02

4. Surface tension (dyne/cm): 45.4

5. Dielectric constant:

6. Dipole moment (10^-24cm³):

7. Polarizability: 15.06

Compute chemical data

1. Hydrophobic parameter calculation reference value (XlogP): 2.4

2. Number of hydrogen bond donors: 1

3. Number of hydrogen bond acceptors: 2

4. Number of rotatable chemical bonds: 1

5. Number of tautomers:

6. Topological molecular polar surface area (TPSA): 37.3

7. Number of heavy atoms: 10

8. Surface charge: 0

9. Complexity: 131

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 Number: 0

14. Number of uncertain chemical bond stereocenters: 0

15. Number of covalent bond units: 1

Properties and stability

1. Avoid contact with strong oxidants and strong alkali.

2. Exist in flue-cured tobacco leaves, burley tobacco leaves, oriental tobacco leaves and smoke.

3. It is a raw material for organic synthesis.

Storage method

Store in a cool, ventilated warehouse. Keep away from fire and heat sources. They should be stored separately from oxidants and alkalis, 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

1. Obtained from the catalytic oxidation of m-xylene. Using cobalt cyclophosphate as the catalyst, m-xylene is oxidized with air. The reaction temperature is 125-135°C and the pressure is about 0.25MPa. Each ton of product consumes 1,700kg of m-xylene.

2. Tobacco: OR, 26; FC, 9; BU, 26; FC, 40.

Purpose

Can be used as an intermediate of the drug toluene diethylamine. It is also used in the production of pesticides and other chemical products.