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| CAS No.: | 876-31-3 |
|---|---|
| Name: | 4-CYANOPHENYLACETONITRILE 97 |
| Article Data: | 16 |
| Molecular Structure: | |
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| Formula: | C9H6N2 |
| Molecular Weight: | 142.16 |
| Synonyms: | p-Tolunitrile,a-cyano- (7CI,8CI);(p-Cyanophenyl)acetonitrile;1-Cyano-4-(cyanomethyl)benzene;4-Cyanobenzylcyanide;4-Cyanomethylbenzonitrile;4-Cyanophenylacetonitrile;NSC 97215;p-Cyanobenzylcyanide;a-Cyano-p-tolunitrile;a-Cyano-p-toluonitrile; |
| Density: | 1.12 g/cm3 |
| Melting Point: | 100-104 °C |
| Boiling Point: | 314 °C at 760 mmHg |
| Flash Point: | 154.7 °C |
| Hazard Symbols: |
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| Risk Codes: | R20/21/22 |
| Safety: | S36 |
| PSA: | 47.58000 |
| LogP: | 1.62436 |
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- 885590-99-82,3-DIFLUORO-4-IODOBENZALDEHYDE
- 97730-31-9(S)-4'-(2-Methylbutyl)Biphenyl-4-Carbonitrile
- 926293-55-26-Bromo-2-methylpyridine-3-carboxaldehyde
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- Total:28 Page 1 of 1 1
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Specification
The 4-Cyanophenylacetonitrile with the cas number 876-31-3 is also called benzeneacetonitrile, 4-cyano-. Both the systematic name and IUPAC name are 4-(cyanomethyl)benzonitrile. Its molecular formula is C9H6N2. This chemical belongs to the following product categories: (1)Aromatic Nitriles; (2)C8 to C9; (3)Cyanides/Nitriles; (4)Nitrogen Compounds.
The properties of the chemical are: (1)ACD/LogP: 0.89; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.89; (4)ACD/LogD (pH 7.4): 0.89; (5)ACD/BCF (pH 5.5): 2.77; (6)ACD/BCF (pH 7.4): 2.77; (7)ACD/KOC (pH 5.5): 72.24; (8)ACD/KOC (pH 7.4): 72.24; (9)#H bond acceptors: 2; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 47.58 Å2; (13)Index of Refraction: 1.553; (14)Molar Refractivity: 40.51 cm3; (15)Molar Volume: 126.6 cm3; (16)Polarizability: 16.06×10-24cm3; (17)Surface Tension: 52.4 dyne/cm; (18)Enthalpy of Vaporization: 55.51 kJ/mol; (19)Vapour Pressure: 0.000479 mmHg at 25°C.
Uses: This chemical can prepare (4-cyano-phenyl)-acetic acid. This reaction needs reagent fuming hydrochloric acid.
You can still convert the following datas into molecular structure:
(1)SMILES: N#CCc1ccc(C#N)cc1
(2)InChI: InChI=1/C9H6N2/c10-6-5-8-1-3-9(7-11)4-2-8/h1-4H,5H2
(3)InChIKey: QILKKAFYAFEWGU-UHFFFAOYAG