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CAS No.: | 49763-64-6 |
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Name: | 4-CYANOPHENYL 4-PENTYLBENZOATE |
Article Data: | 3 |
Molecular Structure: | |
Formula: | C19H19NO2 |
Molecular Weight: | 293.365 |
Synonyms: | p-Cyanophenyl p-amylbenzoate;p-Cyanophenylp-n-pentylbenzoate; |
EINECS: | 256-477-2 |
Density: | 1.125 g/cm3 |
Boiling Point: | 453.3 °C at 760 mmHg |
Flash Point: | 225.3 °C |
PSA: | 50.09000 |
LogP: | 4.51018 |
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The 4-Cyanophenyl 4-pentylbenzoate, with cas registry number 49763-64-6, has the systematic name of 4-cyanophenyl 4-pentylbenzoate. And its IUPAC name is the same. Besides this, it is also called benzoic acid, 4-pentyl-, 4-cyanophenyl ester.
Physical properties about this chemical are: (1)ACD/LogP: 5.96; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 5.96; (4)ACD/LogD (pH 7.4): 5.96; (5)ACD/BCF (pH 5.5): 19904.71; (6)ACD/BCF (pH 7.4): 19904.71; (7)ACD/KOC (pH 5.5): 41569.88; (8)ACD/KOC (pH 7.4): 41569.88; (9)#H bond acceptors: 3; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 7; (12)Polar Surface Area: 50.09 Å2; (13)Index of Refraction: 1.57; (14)Molar Refractivity: 85.66 cm3; (15)Molar Volume: 260.8 cm3; (16)Polarizability: 33.95×10-24cm3; (17)Surface Tension: 48.7 dyne/cm; (18)Enthalpy of Vaporization: 71.27 kJ/mol; (19)Vapour Pressure: 2.09E-08 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)SMILES: O=C(Oc1ccc(C#N)cc1)c2ccc(cc2)CCCCC
(2)InChI: InChI=1/C19H19NO2/c1-2-3-4-5-15-6-10-17(11-7-15)19(21)22-18-12-8-16(14-20)9-13-18/h6-13H,2-5H2,1H3
(3)InChIKey: WCCDNUMASFDPFO-UHFFFAOYAV
(4)Std. InChI: InChI=1S/C19H19NO2/c1-2-3-4-5-15-6-10-17(11-7-15)19(21)22-18-12-8-16(14-20)9-13-18/h6-13H,2-5H2,1H3
(5)Std. InChIKey: WCCDNUMASFDPFO-UHFFFAOYSA-N