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14389-10-7

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Basic Information
CAS No.: 14389-10-7
Name: 4-(2H-TETRAZOL-5-YL)-BENZONITRILE
Article Data: 58
Molecular Structure:
Molecular Structure of 14389-10-7 (4-(2H-TETRAZOL-5-YL)-BENZONITRILE)
Formula: C8H5N5
Molecular Weight: 171.161
Synonyms: Benzonitrile,4-(1H-tetrazol-5-yl)- (9CI);Benzonitrile, p-1H-tetrazol-5-yl- (8CI);Benzonitrile, p-tetrazol-5-yl- (6CI,7CI);5-(4-Cyanophenyl)-1H-tetrazole;5-(4-Cyanophenyl)tetrazole;5-(p-Cyanophenyl)-1H-tetrazole;NSC 338082;
Density: 1.44 g/cm3
Melting Point: 258-260 °C(Solv: water (7732-18-5); ethanol (64-17-5))
Boiling Point: 417.6 °C at 760 mmHg
Flash Point: 137.6 °C
PSA: 78.25000
LogP: 0.73838
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Specification

The Benzonitrile,4-(2H-tetrazol-5-yl)- is an organic compound with the molecular formula C8H5N5. Its CAS registry number is 14389-10-7. The IUPAC name of this chemical is called 4-(2H-Tetrazol-5-yl)benzonitrile. What's more, the molecular weight of this chemical is 171.16.

Physical properties about Benzonitrile,4-(2H-tetrazol-5-yl)- are: (1)ACD/LogP: 1.30; (2)#of Rule of 5 Violations: 0; (3)ACD/BCF (pH 5.5): 1; (4)ACD/BCF (pH 7.4): 1; (5)ACD/KOC (pH 5.5): 3.53; (6)ACD/KOC (pH 7.4): 1.23; (7)#H bond acceptors: 5; (8)#H bond donors: 1; (9)#Freely Rotating Bonds: 1; (10)Polar Surface Area: 67.39 Å2; (11)Index of Refraction: 1.651; (12)Molar Refractivity: 43.34 cm3; (13)Molar Volume: 118.6 cm3; (14)Polarizability: 17.18×10-24 cm3; (15)Surface Tension: 97.9 dyne/cm; (16)Density: 1.44 g/cm3; (17)Flash Point: 137.6 °C; (18)Enthalpy of Vaporization: 67.1 kJ/mol; (19)Boiling Point: 417.6 °C at 760 mmHg; (20)Vapour Pressure: 3.49E-07 mmHg at 25 °C.

You can still convert the following datas into molecular structure:
(1) SMILES: N#Cc2ccc(c1nnnn1)cc2
(2) InChI: InChI=1/C8H5N5/c9-5-6-1-3-7(4-2-6)8-10-12-13-11-8/h1-4H,(H,10,11,12,13)
(3) InChIKey: KFSAVNQQBAZFIP-UHFFFAOYAE