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:93-17-4

MDL number:MFCD00001911

EINECS number:202-225-1

RTECS number:AL9325000

BRN number:1956100

PubChem number:24847718

Physical property data

1. Character:Solid crystal

2. Density (g/mL,25/4℃):1.053

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

4. Melting point (oC): 64-66

5. Boiling point (oC,Normal pressure): Undetermined

6. Boiling point (oC,1.33kPa):171-178

7. Refractive index: Undetermined

8. Flashpoint (oC): 250

9. Specific optical rotation (o): Undetermined

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

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

12. Saturation vapor pressure (kPa,60oC): Undetermined

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

14. Critical temperature (oC): Undetermined

15. Critical pressure (KPa): Undetermined

16. Oil and water (octanol/Log value of water) partition coefficient: undetermined

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

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

19. Solubility: Undetermined

Toxicological data

None

Ecological data

None

Molecular structure data

1. Molar refractive index: 49.07

2. Molar Volume (m³/mol）：163.6

3. Isotonic specific volume ( 90.2K):405.5

4. Surface Tension (dyne/cm):37.7

5. Polarizability（10^-24cm³):19.45

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: 3

4. Number of rotatable chemical bonds: 3

5. Number of tautomers: none

6. Topological molecule polar surface area 42.2

7. Number of heavy atoms: 13

8. Surface charge: 0

9. Complexity: 196

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

None

Storage method

This product should be kept sealed and dry.

Synthesis method

From o-dimethoxybenzene ([91-16-7]), via methyl chloride Derived from base and cyanide.

Purpose

Used as an intermediate in organic synthesis.

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