Structural formula
Business number | 02QT |
---|---|
Molecular formula | C8H7N |
Molecular weight | 117.15 |
label |
4-Tolylnitrile, 1-Methyl-4-cyanobenzene, 4-Methyl-benzonitril, p-Cyanotoluene, p-Methylbenzonitrile, synthetic raw materials, Intermediates |
Numbering system
CAS number:104-85-8
MDL number:MFCD00001827
EINECS number:203-244-8
RTECS number:XV0700000
BRN number:507386
PubChem ID:None
Physical property data
1. Properties: White or light yellow needle-like crystals.
2. Density (g/mL, 25℃): 0.981
3. Relative vapor density (g/mL, air=1): Undetermined
4. Melting point (ºC): 26-28
5. Boiling point (ºC, normal pressure): 217.0, 103~106ºC (2666pa)
6. Boiling point (ºC, 10mmHg ): 93-94
7. Refractive index: 1.5285-1.5305
8. Flash point (ºC): 85
9. Specific rotation (º ): Undetermined
10. Autoignition point or ignition temperature (ºC): Undetermined
11. Vapor pressure (mmHg, 20.2ºC): Undetermined
12. Saturated vapor pressure (kPa, ºC): Undetermined
13. Heat of combustion (KJ/mol): Undetermined
14. Critical temperature (ºC): Undetermined Determined
15. Critical pressure (KPa): Undetermined
16. Log value of oil-water (octanol/water) partition coefficient: Undetermined
17 . Explosion upper limit (%, V/V): Undetermined
18. Explosion lower limit (%, V/V): Undetermined
19. Solubility: Insoluble in water, Easily soluble in ethanol and ether.
Toxicological data
1. Skin/eye irritation: Standard Dresser test: rabbit skin contact, 500mg/24HREACTION SEVERITY, slight reaction; Standard Dresser test: rabbit eye contact, 500mg/24HREACTION SEVERITY, slight reaction; 2. Acute toxicity: major Mouse oral LD50: 3800mg/kg; Mouse peritoneal cavity LD50: 1300mg/kg; Rabbit subcutaneous LDLo: 1080mg/kg;
Ecological data
This substance is slightly hazardous to water.
Molecular structure data
1. Molar refractive index: 35.94
2. Molar volume (cm3/mol): 116.1
3. Isotonic specific volume (90.2K): 291.2
4. Surface tension (dyne/cm): 39.6
5. Dielectric constant: 2.27
6. Dipole moment (10-24 cm3):
7. Polarizability: 14.24
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: 1
4. Number of rotatable chemical bonds: 0
5. Number of tautomers: none
6. Topological molecule polar surface area 23.8
7. Number of heavy atoms: 9
8. Surface charge: 0
9. Complexity: 123
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
1. Avoid contact with oxidizing agents.
2. Exist in mainstream smoke.
Storage method
Store in a cool, ventilated warehouse. Keep away from fire and heat sources. should be kept away from oxidizer, do not store together. 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
1. It is prepared by first undergoing diazotization reaction of p-toluidine, and then treating the diazonium salt with potassium cyanide in the presence of cuprous cyanide.
Purpose
It can be used as pharmaceutical and dye intermediates.