Methyl o-toluate

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:89-71-4

MDL number:MFCD00008428

EINECS number:201-932-2

RTECS number:None

BRN number:2041846

PubChem number:24855446

Physical property data

1. Properties: colorless liquid.

2. Density (g/mL, 25/4℃): 1.068

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

4. Melting point (ºC): <-50

5. Boiling point (ºC, normal pressure): 215

6. Boiling point (ºC, 5.2kPa): Undetermined

7. Refractive index: Undetermined

8. Flash point (ºC): 82

9. Specific rotation (º): Undetermined

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

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

12. Saturated vapor pressure (kPa, 60ºC): 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) partition coefficient: Undetermined

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

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

19. Solubility: Miscible with ethanol and ether, insoluble in water

Toxicological data

None

Ecological data

None

Molecular structure data

1. Molar refractive index: 42.85

2. Molar volume (cm³/mol): 143.6

3. Isotonic specific volume (90.2K ): 349.7

4. Surface tension (dyne/cm): 35.1

5. Polarizability (10-24cm3): 16.98

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: 2

5. Number of tautomers: None

6. Topological molecule polar surface area 26.3

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. Determined number of chemical bond stereocenters: 0

14. Uncertain chemical bond stereocenters Quantity: 0

15. Quantity of covalent bond units: 1

Properties and stability

None

Storage method

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

Synthesis method

None

Purpose

Used in organic synthesis. Gas chromatography stationary solution (maximum operating temperature 80°C, solvent: diethyl ether).