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52709-83-8

Basic Information
CAS No.: 52709-83-8
Name: [1,1'-Biphenyl]-4-carbonitrile,4'-butyl-
Molecular Structure:
Molecular Structure of 52709-83-8 ([1,1'-Biphenyl]-4-carbonitrile,4'-butyl-)
Formula: C17H17N
Molecular Weight: 235.32
Synonyms: 4-Butyl-4'-cyanobiphenyl;4'-n-Butyl-4-cyanobiphenyl;4-Cyano-4'-butylbiphenyl;4-Cyano-4'-n-butylbiphenyl;4-Butyl-4'-cyano-1,1'-biphenyl;CB 4;CB 4 (liquid crystal);
EINECS: 258-119-0
Density: 1.04 g/cm3
Melting Point: 49-51 °C
Boiling Point: 380.9 °C at 760 mmHg
Flash Point: 185.3 °C
Solubility:
Appearance:
Hazard Symbols:
Risk Codes: 20/21/22-36/37/38
Safety: 26-36/37/39
Transport Information:
PSA: 23.79000
LogP: 4.56788
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    CAS No. 52709-83-8 Molecular formula: C17H17N Molecular weight: 235.32 Melting point 49-51 °C Boiling point 210-212 °C 2mm Flash point 210-212 °C/2mm Appearance:Detailed see specifications Storage:keep seal

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  • 4'-Butyl-[1,1'-Biphenyl]-4-carbonitrile

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Specification

The 4'-Butyl-4-biphenylcarbonitrile, with the CAS registry number 52709-83-8 and EINECS registry number 258-119-0, has the systematic name of 4'-butylbiphenyl-4-carbonitrile. And the molecular formula of this chemical is C17H17N. It belongs to the product categories of Biphenyl & Diphenyl ether. In addition, it is used as intermediates of liquid crystals.

The physical properties of 4'-Butyl-4-biphenylcarbonitrile are as following: (1)ACD/LogP: 5.35; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 5.35; (4)ACD/LogD (pH 7.4): 5.35; (5)ACD/BCF (pH 5.5): 6836.82; (6)ACD/BCF (pH 7.4): 6836.82; (7)ACD/KOC (pH 5.5): 19345.51; (8)ACD/KOC (pH 7.4): 19345.51; (9)#H bond acceptors: 1; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 4; (12)Polar Surface Area: 23.79 Å2; (13)Index of Refraction: 1.576; (14)Molar Refractivity: 74.54 cm3; (15)Molar Volume: 225.2 cm3; (16)Polarizability: 29.55×10-24cm3; (17)Surface Tension: 45 dyne/cm; (18)Density: 1.04 g/cm3; (19)Flash Point: 185.3 °C; (20)Enthalpy of Vaporization: 62.92 kJ/mol; (21)Boiling Point: 380.9 °C at 760 mmHg; (22)Vapour Pressure: 5.26E-06 mmHg at 25°C.

Preparation of 4'-Butyl-4-biphenylcarbonitrile: This chemical can be prepared by 4'-bromo-4-butyl-biphenyl. The reaction will need reagent PhPdI(PPh3)2, and the solvent dimethylformamide. The reaction time is 2 hour with heating, and the yield is about 91%. 

4'-Butyl-4-biphenylcarbonitrile can be prepared by 4'-bromo-4-butyl-biphenyl

You should be cautious while dealing with this chemical. It irritates eyes, respiratory system and skin, and it is also harmful by inhalation, in contact with skin and if swallowed. Therefore, you had better take the following instructions: Wear suitable protective clothing, gloves and eye/face protection, and in case of contacting with eyes, rinse immediately with plenty of water and seek medical advice.

You can still convert the following datas into molecular structure:
(1)SMILES: N#Cc2ccc(c1ccc(cc1)CCCC)cc2
(2)InChI: InChI=1/C17H17N/c1-2-3-4-14-5-9-16(10-6-14)17-11-7-15(13-18)8-12-17/h5-12H,2-4H2,1H3
(3)InChIKey: PJPLBHHDTUICNN-UHFFFAOYAK