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CAS No.: | 56131-49-8 |
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Name: | 4-CYANOPHENYL-4'-N-PROPYLBENZOATE |
Article Data: | 2 |
Molecular Structure: | |
Formula: | C17H15NO2 |
Molecular Weight: | 265.312 |
Synonyms: | 4-Cyanophenyl4-propylbenzoate;p-Cyanophenyl p-n-propylbenzoate; |
EINECS: | 266-333-0 |
Density: | 1.16g/cm3 |
Melting Point: | 101-103°C |
Boiling Point: | 430.6 °C at 760 mmHg |
Flash Point: | 212.4 °C |
PSA: | 111.56000 |
LogP: | 3.56600 |
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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