4-Methoxyphenylacetonitrile 4-Methoxyphenylacetonitrile
Structural formula
| Business number | 02Q3 |
|---|---|
| Molecular formula | C9H9NO |
| Molecular weight | 147.17 |
| label |
synthetic raw materials, Intermediates |
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 (n20D): 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.