CAS No.52709-83-8,[1,1'-Biphenyl]-4-carbonitrile,4'-butyl- Suppliers

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Basic Information

Molecular Structure:
CAS No.:	52709-83-8
Name:	[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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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