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[1,1'-Biphenyl]-4-carbonitrile,4'-dodecyl-

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Name

[1,1'-Biphenyl]-4-carbonitrile,4'-dodecyl-

EINECS 260-574-5
CAS No. 57125-49-2 Density 0.97g/cm3
PSA N/A LogP N/A
Solubility N/A Melting Point 48°C(lit.)
Formula C25H33N Boiling Point 484.4 °C at 760 mmHg
Molecular Weight 347.54 Flash Point 248.7 °C
Transport Information N/A Appearance N/A
Safety Risk Codes N/A
Molecular Structure Molecular Structure of 57125-49-2 (4-CYANO-4'-DODECYLBIPHENYL) Hazard Symbols N/A
Synonyms

12CB;4-Cyano-4'-dodecyl-1,1'-biphenyl;4-Cyano-4'-dodecylbiphenyl;4-Dodecyl-4'-cyanobiphenyl;4'-Dodecyl-4-biphenylcarbonitrile;4'-Dodecyl-4-cyanobiphenyl;CB 12;CB 12 (liquid crystal);

 

[1,1'-Biphenyl]-4-carbonitrile,4'-dodecyl- Specification

The [1,1'-Biphenyl]-4-carbonitrile,4'-dodecyl-, with CAS registry number 57125-49-2, has the systematic name of 4'-dodecylbiphenyl-4-carbonitrile. Besides this, it is also called 4-Cyano-4'-dodecylbiphenyl. And the chemical formula of this chemical is C25H33N. What's more, its EINECS is 260-574-5.

Physical properties of [1,1'-Biphenyl]-4-carbonitrile,4'-dodecyl-: (1)ACD/LogP: 9.60; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 9.6; (4)ACD/LogD (pH 7.4): 9.6; (5)ACD/BCF (pH 5.5): 1000000; (6)ACD/BCF (pH 7.4): 1000000; (7)ACD/KOC (pH 5.5): 3972054.75; (8)ACD/KOC (pH 7.4): 3972054.75; (9)#H bond acceptors: 1; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 12; (12)Polar Surface Area: 23.79 Å2; (13)Index of Refraction: 1.541; (14)Molar Refractivity: 111.59 cm3; (15)Molar Volume: 355 cm3; (16)Polarizability: 44.23×10-24cm3; (17)Surface Tension: 42 dyne/cm; (18)Density: 0.97 g/cm3; (19)Flash Point: 248.7 °C; (20)Enthalpy of Vaporization: 74.97 kJ/mol; (21)Boiling Point: 484.4 °C at 760 mmHg; (22)Vapour Pressure: 1.54E-09 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: N#Cc2ccc(c1ccc(cc1)CCCCCCCCCCCC)cc2
(2)InChI: InChI=1/C25H33N/c1-2-3-4-5-6-7-8-9-10-11-12-22-13-17-24(18-14-22)25-19-15-23(21-26)16-20-25/h13-20H,2-12H2,1H3
(3)InChIKey: YTXPODSLSFRTBJ-UHFFFAOYAL
(4)Std. InChI: InChI=1S/C25H33N/c1-2-3-4-5-6-7-8-9-10-11-12-22-13-17-24(18-14-22)25-19-15-23(21-26)16-20-25/h13-20H,2-12H2,1H3
(5)Std. InChIKey: YTXPODSLSFRTBJ-UHFFFAOYSA-N

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