4-Cyanophenyl 4-pentylbenzoate supplier

Name
4-CYANOPHENYL 4-PENTYLBENZOATE
EINECS 256-477-2
CAS No. 49763-64-6
Article Data3
CAS DataBase
Density 1.125 g/cm³
Solubility
Melting Point
Formula C₁₉H₁₉NO₂
Boiling Point 453.3 °C at 760 mmHg
Molecular Weight 293.365
Flash Point 225.3 °C
Transport Information
Appearance
Safety
Risk Codes
Molecular Structure
Hazard Symbols
Synonyms p-Cyanophenyl p-amylbenzoate;p-Cyanophenylp-n-pentylbenzoate;
PSA 50.09000
LogP 4.51018

4-Cyanophenyl 4-pentylbenzoate Specification

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

Product Name

4-CYANOPHENYL 4-PENTYLBENZOATE

4-Cyanophenyl 4-pentylbenzoate Specification

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