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CAS No.: | 16532-78-8 |
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Name: | 3-Cyanophenylacetonitrile |
Article Data: | 6 |
Molecular Structure: | |
Formula: | C9H6N2 |
Molecular Weight: | 142.16 |
Synonyms: | m-Tolunitrile,a-cyano- (7CI,8CI);3-Cyanobenzylcyanide;3-Cyanomethylbenzonitrile;3-Cyanophenylacetonitrile;m-Cyanobenzylcyanide;m-Cyanophenylacetonitrile; |
Density: | 1.12 g/cm3 |
Melting Point: | 83-84°C |
Boiling Point: | 301.3 °C at 760 mmHg |
Flash Point: | 145.9 °C |
PSA: | 47.58000 |
LogP: | 1.62436 |
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The 3-Cyanophenylacetonitrile with the CAS number 16532-78-8 is also called Benzeneacetonitrile,3-cyano-. Its molecular formula is C9H6N2. This chemical is a kind of organics. It should be stored in dry and cool environment.
The properties of the 3-Cyanophenylacetonitrile 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: 54.14 kJ/mol; (19)Vapour Pressure: 0.00107 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)SMILES: N#CCc1cccc(C#N)c1
(2)InChI: InChI=1/C9H6N2/c10-5-4-8-2-1-3-9(6-8)7-11/h1-3,6H,4H2
(3)InChIKey: OQKZSMMMKYJQJP-UHFFFAOYAV