4-Methoxyphenylacetonitrile 4-Methoxyphenylacetonitrile

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:104-47-2

MDL number:MFCD00001919

EINECS number:203-206-0

RTECS number:AM0810000

BRN number:509162

PubChem ID:None

Physical property data

1. Properties: colorless liquid

2. Density (g/mL, 20℃): 1.10013

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

4. Melting point (ºC): 8

5. Boiling point (ºC, normal pressure): 287

6. Boiling point (ºC, kPa): Undetermined

7. Refractive index _(n²⁰_D): 1.5300

8. Flash point (ºC): 117

9. Specific rotation (º): Undetermined

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

11. Vapor pressure (mmHg, ºC): 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) distribution coefficient: Undetermined

17. Explosion upper limit (%, V/V): 9.4

18. Explosion lower limit (%, V /V): 1.2

19. Solubility: Soluble in ethanol, ether, and chloroform.

Toxicological data

Acute toxicity: intravenous injection in mice LD50: 56 mg/kg;

Ecological data

This substance is slightly hazardous to water.

Molecular structure data

1. Molar refractive index: 42.39

2. Molar volume (cm³/mol): 139.6

3. Isotonic specific volume (90.2K ): 348.8

4. Surface tension (dyne/cm): 38.9

5. Dielectric constant:

6. Dipole moment (10^-24cm³):

7. Polarizability: 16.80

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 33

7. Number of heavy atoms: 11

8. Surface charge: 0

9. Complexity: 150

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. Uncertain number of chemical bond stereocenters: 0

15.�Number of price key units: 1

Properties and stability

1. Avoid contact with oxides.

2. Exist in mainstream smoke.

3. It is irritating, avoid skin contact.

Storage method

Store in a cool, ventilated warehouse. Keep away from fire, heat and water sources. Keep container tightly sealed. should be kept away from oxidizer, do not store together. Equipped with the appropriate variety and quantity of fire equipment. Suitable materials should be available in the storage area to contain spills.

Synthesis method

Prepared by nitrification of p-methoxybenzyl chloride.

Purpose

Intermediates for antidepressant drugs. Organic synthesis intermediate, used in the synthesis of β-(p-methoxyphenyl)ethylamine.