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Basic Information
CAS No.: 27104-69-4
Name: 4-Biphenylcarbonitrile
Molecular Structure:
Molecular Structure of 27104-69-4 (4-Biphenylcarbonitrile)
Formula: C13H9N
Molecular Weight: 222.29
Synonyms: 4-Cyanobiphenyl;
Density: 1.11 g/cm3
Melting Point: 222-223℃
Boiling Point: 332.3 °C at 760 mmHg
Flash Point: 155.5 °C
PSA: 23.79000
LogP: 3.22528
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Specification

The 4-Biphenylcarbonitrile, with the CAS registry number of 27104-69-4, is also known as 4-Cyanobiphenyl. Its molecular formula is C13H9N and molecular weight is 179.2173. What's more, its systematic name is Biphenyl-4-carbonitrile.

Physical properties about the 4-Biphenylcarbonitrile are: (1)ACD/LogP: 3.29; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3.29; (4)ACD/LogD (pH 7.4): 3.29; (5)ACD/BCF (pH 5.5): 187.81; (6)ACD/BCF (pH 7.4): 187.81; (7)ACD/KOC (pH 5.5): 1476.17; (8)ACD/KOC (pH 7.4): 1476.17; (9)#H bond acceptors: 1; (10)#Freely Rotating Bonds: 1; (11)Polar Surface Area: 23.79 Å2; (12)Index of Refraction: 1.616; (13)Molar Refractivity: 56.02 cm3; (14)Molar Volume: 160.3 cm3; (15)Surface Tension: 49.4 dyne/cm; (16)Density: 1.11 g/cm3; (17)Flash Point: 155.5 °C; (18)Enthalpy of Vaporization: 57.51 kJ/mol; (19)Boiling Point: 332.3 °C at 760 mmHg; (20)Vapour Pressure: 0.000147 mmHg at 25 °C.

You can still convert the following datas into molecular structure:
(1) SMILES: N#Cc2ccc(c1ccccc1)cc2
(2) InChI: InChI=1/C13H9N/c14-10-11-6-8-13(9-7-11)12-4-2-1-3-5-12/h1-9H
(3) InChIKey: BPMBNLJJRKCCRT-UHFFFAOYAF