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| CAS No.: | 61204-00-0 |
|---|---|
| Name: | TRANS-4-(4'-N-BUTYLCYCLOHEXYL)-BENZONITRILE |
| Article Data: | 2 |
| Molecular Structure: | |
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| Formula: | C17H23N |
| Molecular Weight: | 241.376 |
| Synonyms: | Benzonitrile,4-(4-butylcyclohexyl)-, trans-;4-(trans-4-Butylcyclohexyl)benzonitrile;PCH 4;S 1188;p-trans-(4-Butylcyclohexyl)benzonitrile;trans-4-Butyl(4'-cyanophenyl)cyclohexane;trans-4-Butyl-1-(4-cyanophenyl)cyclohexane; |
| EINECS: | 262-655-0 |
| Density: | 0.98 g/cm3 |
| Melting Point: | 41.0 to 45.0 °C |
| Boiling Point: | 366.6 °C at 760 mmHg |
| Flash Point: | 176.4 °C |
| PSA: | 23.79000 |
| LogP: | 5.02228 |
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Specification
The Benzonitrile,4-(trans-4-butylcyclohexyl)- with the CAS number 61204-00-0 is also called Benzonitrile,4-(4-butylcyclohexyl)-, trans-. The systematic name is 4-(4-butylcyclohexyl)benzonitrile. Its molecular formula is C17H23N. The EINECS registry number is 262-655-0. The product category is Cyclohexyl Phenyl Compounds.
The properties of the Benzonitrile,4-(trans-4-butylcyclohexyl)- are: (1)ACD/LogP: 6.26; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 6.26; (4)ACD/LogD (pH 7.4): 6.26; (5)ACD/BCF (pH 5.5): 33741.91; (6)ACD/BCF (pH 7.4): 33741.91; (7)ACD/KOC (pH 5.5): 60652.38; (8)ACD/KOC (pH 7.4): 60652.38; (9)#H bond acceptors: 1; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 4; (12)Polar Surface Area: 23.79 Å2; (13)Index of Refraction: 1.525; (14)Molar Refractivity: 75.53 cm3; (15)Molar Volume: 246.2 cm3; (16)Polarizability: 29.94×10-24cm3; (17)Surface Tension: 39.7 dyne/cm; (18)Enthalpy of Vaporization: 61.3 kJ/mol; (19)Vapour Pressure: 1.45×10-5 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)SMILES: N#Cc1ccc(cc1)C2CCC(CCCC)CC2
(2)InChI: InChI=1/C17H23N/c1-2-3-4-14-5-9-16(10-6-14)17-11-7-15(13-18)8-12-17/h7-8,11-12,14,16H,2-6,9-10H2,1H3
(3)InChIKey: YYAVXASAKUOZJJ-UHFFFAOYAO