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50670-51-4

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Basic Information
CAS No.: 50670-51-4
Name: 4'-(BROMOMETHYL)-[1,1'-BIPHENYL]-4-CARBONITRILE
Article Data: 9
Molecular Structure:
Molecular Structure of 50670-51-4 (4'-(BROMOMETHYL)-[1,1'-BIPHENYL]-4-CARBONITRILE)
Formula: C14H10BrN
Molecular Weight: 272.144
Synonyms: 4-(4-Bromomethylphenyl)benzonitrile;4'-(bromomethyl)biphenyl-4-carbonitrile;[1,1'-biphenyl]-4-carbonitrile, 4'-(bromomethyl)-;4’-(Bromomethyl)-[1,1’-biphenyl]-4-carbonitrile;
Density: 1.435 g/cm3
Boiling Point: 400.074 °C at 760 mmHg
Flash Point: 195.758 °C
PSA: 23.79000
LogP: 4.12018
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Specification

The [1,1'-Biphenyl]-4-carbonitrile,4'-(bromomethyl)-, with the CAS registry number 50670-51-4, has the systematic name of 4'-(bromomethyl)biphenyl-4-carbonitrile. It is a kind of organics, and should be stored in the dry and cool environment. And the molecular formula of the chemical is C14H10BrN.

The characteristics of [1,1'-Biphenyl]-4-carbonitrile,4'-(bromomethyl)- are as followings: (1)ACD/LogP: 4.14; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 4; (4)ACD/LogD (pH 7.4): 4; (5)ACD/BCF (pH 5.5): 640; (6)ACD/BCF (pH 7.4): 640; (7)ACD/KOC (pH 5.5): 3551; (8)ACD/KOC (pH 7.4): 3551; (9)#H bond acceptors: 1; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 23.79 Å2; (13)Index of Refraction: 1.641; (14)Molar Refractivity: 68.378 cm3; (15)Molar Volume: 189.619 cm3; (16)Polarizability: 27.107×10-24cm3; (17)Surface Tension: 54.926 dyne/cm; (18)Density: 1.435 g/cm3; (19)Flash Point: 195.758 °C; (20)Enthalpy of Vaporization: 65.089 kJ/mol; (21)Boiling Point: 400.074 °C at 760 mmHg; (22)Vapour Pressure: 0 mmHg at 25°C. 

Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: BrCc2ccc(c1ccc(C#N)cc1)cc2
(2)InChI: InChI=1/C14H10BrN/c15-9-11-1-5-13(6-2-11)14-7-3-12(10-16)4-8-14/h1-8H,9H2
(3)InChIKey: RGZWLQDGQDLMJX-UHFFFAOYAH