3-Methylsalicylic acid 3-Methylsalicylic 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:83-40-9

MDL number:MFCD00002448

EINECS number:201-473-8

RTECS number:GP3920000

BRN number:2086811

PubChem number:24850191

Physical property data

1. Properties: white or reddish crystalline powder.

2. Density (g/mL, 25/4℃): Uncertain

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

4. Melting point (ºC): 165℃

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

6. Boiling point (ºC, 5.2kPa): Uncertain Confirm

7. Refractive index: Uncertain

8. Flash point (ºC): Uncertain

9. Specific rotation (º): Uncertain

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

11. Vapor pressure (kPa, 25ºC): Uncertain

12. Saturation Vapor pressure (kPa, 60ºC): Uncertain

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

14. Critical temperature (ºC): Uncertain

15. Critical pressure (KPa): Uncertain

16. Log value of oil-water (octanol/water) partition coefficient: Uncertain

17. Explosion upper limit (% ,V/V): Uncertain

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

19. Solubility: Easily soluble in hot water, soluble in Alcohol, ether, chloroform and sodium hydroxide solution, slightly soluble in cold water

Toxicological data

1. Acute toxicity:

Rat caliber LD50: 445mg/k

Mouse caliber LD50: 1mg/kg

Mouse abdominal cavity LD50: 345 mg/kg;

2. Teratogenicity

Lymphocytes: 1mmol/L

Ecological data

None

Molecular structure data

1. Molar refractive index: 39.88

2. Molar volume (cm³/mol): 116.6

3. Isotonic specific volume (90.2K ): 322.0

4. Surface tension (dyne/cm���: 58.0

5. Polarizability (10^-24cm³): 15.81

Compute chemical data

1. Hydrophobic parameter calculation reference value (XlogP): 2.9

2. Number of hydrogen bond donors: 2

3. Number of hydrogen bond acceptors: 3

4. Number of rotatable chemical bonds: 1

5. Number of tautomers: 4

6. Topological molecular polar surface area (TPSA): 57.5

7. Number of heavy atoms: 11

8. Surface charge: 0

9. Complexity: 155

10. Number of isotope atoms : 0

11. Determine the number of atomic stereocenters: 0

12. Uncertain number of atomic stereocenters: 0

13. Determine the chemical bond configuration. Number of centers: 0

14, Number of uncertain chemical bond stereocenters: 0

15, Number of covalent bond units: 1

Properties and stability

None

Storage method

This product should be sealed and stored in a cool, dark place.

Synthesis method

Its production includes solid phase method and solvent method. Compared with the two, the latter does not require the processing of highly hygroscopic o-cresol sodium salt dry powder. The reaction material is a liquid-phase carbon carboxylation reaction that is completed once by passing CO2. There is no need to steam the phenol in the middle, and it can be produced in ordinary pressure equipment, which reduces the use of dehydration and carbon carboxylation equipment. The production principles of both methods are the same.

Purpose

This product can be used to make azo dyes, especially acidic mordant blue B dyes. It can also be used as raw material to prepare more than 20 kinds of triphenylmethane mordant dyes such as blue, purple, brown and green.