4-Cyanophenyl 4'-propylbenzoate supplier

Name
4-CYANOPHENYL-4'-N-PROPYLBENZOATE
EINECS 266-333-0
CAS No. 56131-49-8
Article Data2
CAS DataBase
Density 1.16g/cm³
Solubility
Melting Point 101-103°C
Formula C₁₇H₁₅NO₂
Boiling Point 430.6 °C at 760 mmHg
Molecular Weight 265.312
Flash Point 212.4 °C
Transport Information
Appearance
Safety
Risk Codes
Molecular Structure
Hazard Symbols
Synonyms 4-Cyanophenyl4-propylbenzoate;p-Cyanophenyl p-n-propylbenzoate;
PSA 111.56000
LogP 3.56600

4-Cyanophenyl 4'-propylbenzoate 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

Product Name

4-CYANOPHENYL-4'-N-PROPYLBENZOATE

4-Cyanophenyl 4'-propylbenzoate Specification

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