p-Cyanobenzaldehyde 4-Cyanobenzaldehyde
Structural formula
| Business number | 02R8 |
|---|---|
| Molecular formula | C8H5NO |
| Molecular weight | 131.13 |
| label |
4-cyanobenzaldehyde, 4-Formylbenzonitrile |
Numbering system
CAS number:105-07-7
MDL number:MFCD00003376
EINECS number:203-267-3
RTECS number:CU5250000
BRN number:606473
PubChem ID:None
Physical property data
1. Properties: white crystalline powder.
2. Density (g/mL, 25℃): Undetermined
3. Relative vapor density (g/mL, air=1): Undetermined
4. Melting point (ºC): 99~103
5. Boiling point (ºC, normal pressure): Undetermined
6. Boiling point (ºC, 1.60kpa): 133
7. Refractive index: Undetermined
8. Flash point (ºC): Undetermined
9. Specific rotation (º): Undetermined
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10. Autoignition point or ignition temperature (ºC): Not determined
11. Vapor pressure (mmHg, 20ºC): Not determined
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. Log value of oil-water (octanol/water) distribution coefficient: Undetermined
17. Explosion upper limit (%, V /V): Undetermined
18. Lower explosion limit (%, V/V): Undetermined
19. Solubility: Insoluble in water.
Toxicological data
Acute toxicity: mouse peritoneal cavity LD50: 100mg/kg;
Ecological data
This substance is slightly hazardous to water.
Molecular structure data
1. Molar refractive index: 36.28
2. Molar volume (cm3/mol): 113.5
3. Isotonic specific volume (90.2K ): 300.2
4. Surface tension (dyne/cm): 48.9
5. Dielectric constant:
6. Dipole moment (10-24cm3):
7. Polarizability: 14.38
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: 1
5. Number of tautomers: none
6. Topological molecule polar surface area 40.9
7. Number of heavy atoms: 10
8. Surface charge: 0
9. Complexity: 159
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 covalent bond units: 1
Properties and stability
Avoid contact with oxidants, reducing agents and air.
Storage method
Store in a cool, ventilated warehouse. Keep away from fire, heat sources and anti-static. It should be stored separately from strong alkali and acidic materials, and avoid mixed storage. Equipped with the appropriate variety and quantity of fire equipment. The storage area should be equipped with emergency release equipment and suitable containment materials.
Synthesis method
None
Purpose
Used in organic synthesis.