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Benzoic acid,4-propyl-, 4-cyanophenyl ester (56131-49-8)

Identification
Name:Benzoic acid,4-propyl-, 4-cyanophenyl ester
Synonyms:4-Cyanophenyl4-propylbenzoate;p-Cyanophenyl p-n-propylbenzoate;
CAS:56131-49-8
EINECS: 266-333-0
Molecular Formula: C17H15NO2
Molecular Weight: 0
InChI: InChI=1/C13H22N4O3S.ClH/c1-14-13(9-17(18)19)15-6-7-21-10-12-5-4-11(20-12)8-16(2)3;/h4-5,9,14-15H,6-8,10H2,1-3H3;1H/b13-9-;
Molecular Structure: (C17H15NO2) 4-Cyanophenyl4-propylbenzoate;p-Cyanophenyl p-n-propylbenzoate;
Properties
Transport:UN3439
Flash Point: 212.4°C
Boiling Point: 430.6°Cat760mmHg
Density:1.16g/cm3
Specification:

The 4-Cyanophenyl 4'-propylbenzoate, with cas registry number 56131-49-8,  has the systematic name of 4-cyanophenyl 4-propylbenzoate. Besides this, it is also called benzoic acid, 4-propyl-, 4-cyanophenyl ester. And the chemical formula of this chemical is C17H15NO2.

Physical properties about this chemical are: (1)ACD/LogP: 4.90; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 4.9; (4)ACD/LogD (pH 7.4): 4.9; (5)ACD/BCF (pH 5.5): 3099.58; (6)ACD/BCF (pH 7.4): 3099.58; (7)ACD/KOC (pH 5.5): 10981.71; (8)ACD/KOC (pH 7.4): 10981.71; (9)#H bond acceptors: 3; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 5; (12)Polar Surface Area: 50.09 Å2; (13)Index of Refraction: 1.583; (14)Molar Refractivity: 76.4 cm3; (15)Molar Volume: 228.3 cm3; (16)Polarizability: 30.28×10-24cm3; (17)Surface Tension: 50.6 dyne/cm; (18)Enthalpy of Vaporization: 68.6 kJ/mol; (19)Vapour Pressure: 1.29E-07 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C(Oc1ccc(C#N)cc1)c2ccc(cc2)CCC
(2)InChI: InChI=1/C17H15NO2/c1-2-3-13-4-8-15(9-5-13)17(19)20-16-10-6-14(12-18)7-11-16/h4-11H,2-3H2,1H3
(3)InChIKey: NCTWNVKZQMMLIV-UHFFFAOYAS
(4)Std. InChI: InChI=1S/C17H15NO2/c1-2-3-13-4-8-15(9-5-13)17(19)20-16-10-6-14(12-18)7-11-16/h4-11H,2-3H2,1H3
(5)Std. InChIKey: NCTWNVKZQMMLIV-UHFFFAOYSA-N

Packinggroup: III
Flash Point: 212.4°C
Usage:Intermediates of Liquid Crystals
Safety Data
 

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