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[1,1'-Biphenyl]-4-carbonitrile,4'-[(2S)-2-methylbutyl]- (63799-11-1)

Identification
Name:[1,1'-Biphenyl]-4-carbonitrile,4'-[(2S)-2-methylbutyl]-
Synonyms:[1,1'-Biphenyl]-4-carbonitrile,4'-(2-methylbutyl)-, (S)-;(+)-p-(2-Methylbutyl)-p'-cyanobiphenyl;(S)-1-Cyano-4'-(2-methylbutyl)biphenyl;(S)-4-(2-Methylbutyl)-4'-cyanobiphenyl;4-(S)-2-Methylbutyl-4'-cyanobiphenyl;CB 15;Merck CB 15;
CAS:63799-11-1
EINECS: 264-464-8
Molecular Formula: C18H19N
Molecular Weight: 249.35
InChI: InChI=1/C18H19N/c1-3-14(2)12-15-4-8-17(9-5-15)18-10-6-16(13-19)7-11-18/h4-11,14H,3,12H2,1-2H3
Molecular Structure: (C18H19N) [1,1'-Biphenyl]-4-carbonitrile,4'-(2-methylbutyl)-, (S)-;(+)-p-(2-Methylbutyl)-p'-cyanobiphenyl;(S)-...
Properties
Flash Point: 190.1 ºC
Boiling Point: 388.8 ºC at 760 mmHg
Density:1.02 g/cm3
Refractive index:1.567
Specification:

The IUPAC name of (S)-4'-(2-Methylbutyl)[1,1'-biphenyl]-4-carbonitrile is 4-[4-[(2S)-2-Methylbutyl]phenyl]benzonitrile. With the CAS registry number 63799-11-1, it is also named as 4-Cyano-4'-(2-methylbut-1-yl)biphenyl. The product's other registry number is 59137-36-9. In addition, its molecular formula is C18H19N and its molecular weight is 249.35. 

The other characteristics of (S)-4'-(2-Methylbutyl)[1,1'-biphenyl]-4-carbonitrile can be summarized as: (1)EINECS: 264-464-8; (2)ACD/LogP: 5.70; (3)# of Rule of 5 Violations: 1; (4)ACD/LogD (pH 5.5): 5.7; (5)ACD/LogD (pH 7.4): 5.7; (6)ACD/BCF (pH 5.5): 12556.63; (7)ACD/BCF (pH 7.4): 12556.63; (8)ACD/KOC (pH 5.5): 29892.46; (9)ACD/KOC (pH 7.4): 29892.46; (10)H bond acceptors: 1; (11)H bond donors: 0; (12)Freely Rotating Bonds: 4; (13)Polar Surface Area: 23.79 Å2; (14)Index of Refraction: 1.567; (15)Molar Refractivity: 79.14 cm3; (16)Molar Volume: 242.1 cm3; (17)Polarizability: 31.37×10-24cm3; (18)Surface Tension: 43.4 dyne/cm; (19)Density: 1.02 g/cm3; (20)Flash Point: 190.1 °C; (21)Enthalpy of Vaporization: 63.8 kJ/mol; (22)Boiling Point: 388.8 °C at 760 mmHg; (23)Vapour Pressure: 2.99E-06 mmHg at 25 °C.

People can use the following data to convert to the molecule structure.
(1)SMILES:N#Cc2ccc(c1ccc(cc1)C[C@H](CC)C)cc2
(2)InChI:InChI=1/C18H19N/c1-3-14(2)12-15-4-8-17(9-5-15)18-10-6-16(13-19)7-11-18/h4-11,14H,3,12H2,1-2H3/t14-/m0/s1
(3)InChIKey:DNJQGRFZQMOYGM-AWEZNQCLBF
(4)Std. InChI:InChI=1S/C18H19N/c1-3-14(2)12-15-4-8-17(9-5-15)18-10-6-16(13-19)7-11-18/h4-11,14H,3,12H2,1-2H3/t14-/m0/s1
(5)Std. InChIKey:DNJQGRFZQMOYGM-AWEZNQCLSA-N

Flash Point: 190.1 ºC
Safety Data
 

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