4-Cyanobiphenyl-4'-pentylbenzoate supplier

Name
4-Cyanobiphenyl-4'-pentylbenzoate
EINECS
CAS No. 59443-80-0
Article Data2
CAS DataBase
Density 1.157 g/cm³
Solubility
Melting Point
Formula C₂₅H₂₃NO₂
Boiling Point 544.359 °C at 760 mmHg
Molecular Weight 369.463
Flash Point 276.763 °C
Transport Information
Appearance
Safety
Risk Codes
Molecular Structure
Hazard Symbols
Synonyms [4-(4-cyanophenyl)phenyl] 4-pentylbenzoate;4-Cyanobiphenyl-4'-pentylbenzoate;
PSA 50.09000
LogP 6.17718

4-Cyanobiphenyl-4'-pentylbenzoate Specification

The Benzoic acid,4-pentyl-, 4'-cyano[1,1'-biphenyl]-4-yl ester, with the CAS registry number 59443-80-0, has the systematic name of [4-(4-cyanophenyl)phenyl] 4-pentylbenzoate. It is often used as intermediates of liquid crystals. And the molecular formula of this chemical is C₂₅H₂₃NO₂.

The physical properties of Benzoic acid,4-pentyl-, 4'-cyano[1,1'-biphenyl]-4-yl ester are as following: (1)ACD/LogP: 7.00; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 6.998; (4)ACD/LogD (pH 7.4): 6.998; (5)ACD/BCF (pH 5.5): 122649.82; (6)ACD/BCF (pH 7.4): 122649.82; (7)ACD/KOC (pH 5.5): 152772.719; (8)ACD/KOC (pH 7.4): 152772.719; (9)#H bond acceptors: 3; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 8; (12)Polar Surface Area: 50.09 Å²; (13)Index of Refraction: 1.608; (14)Molar Refractivity: 110.369 cm³; (15)Molar Volume: 319.272 cm³; (16)Polarizability: 43.754×10^-24cm³; (17)Surface Tension: 52.959 dyne/cm; (18)Density: 1.157 g/cm³; (19)Flash Point: 276.763 °C; (20)Enthalpy of Vaporization: 82.295 kJ/mol; (21)Boiling Point: 544.359 °C at 760 mmHg; (22)Vapour Pressure: 0 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: CCCCCc1ccc(cc1)C(=O)Oc2ccc(cc2)c3ccc(cc3)C#N
(2)InChI: InChI=1/C25H23NO2/c1-2-3-4-5-19-6-12-23(13-7-19)25(27)28-24-16-14-22(15-17-24)21-10-8-20(18-26)9-11-21/h6-17H,2-5H2,1H3
(3)InChIKey: IJKLNWDDXMHCFX-UHFFFAOYAU

Product Name

4-Cyanobiphenyl-4'-pentylbenzoate

4-Cyanobiphenyl-4'-pentylbenzoate Specification

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