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| CAS No.: | 62439-33-2 |
|---|---|
| Name: | p-cyanophenyl trans-4-propylcyclohexanecarboxylate |
| Molecular Structure: | |
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| Formula: | C17H21NO2 |
| Molecular Weight: | 271.35414 |
| Synonyms: | p-cyanophenyl trans-4-propylcyclohexanecarboxylate;4-Cyanophenyl-4-Trans-Propylcyclohexylcarboxylate;4-Cyanophenyl-4-Trans-Propylcyclohexylcarboxylat;CYANOPHENYLPROPYLCYCLOHEXANECARBOXYLATE;4-CYANOPHENYL TRANS-4-PROPYLCYCLOHEXANECARBOXYLATE;4β-Propyl-1α-cyclohexanecarboxylic acid 4-cyanophenyl ester;4β-Propyl-1α-cyclohexanecarboxylic acid p-cyanophenyl ester;4β-Propylcyclohexane-1α-carboxylic acid 4-cyanophenyl ester |
| EINECS: | 263-542-9 |
| Density: | 1.08 g/cm3 |
| Boiling Point: | 404.3 °C at 760 mmHg |
| Flash Point: | 197.6 °C |
| PSA: | 50.09000 |
| LogP: | 4.07018 |
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Specification
The cas register number of 4-Cyanophenyl trans-4-propylcyclohexanecarboxylate is 62439-33-2. It also can be called as trans-4-Propylcyclohexanecarboxylic acid, 4-cyanophenyl ester and the Systematic name about this chemical is (4-cyanophenyl) 4-propylcyclohexane-1-carboxylate. It is used as intermediates of Liquid Crystals.
Physical properties about 4-Cyanophenyl trans-4-propylcyclohexanecarboxylate are: (1)ACD/LogP: 4.95; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 4.95; (4)ACD/LogD (pH 7.4): 4.95; (5)ACD/BCF (pH 5.5): 3423.77; (6)ACD/BCF (pH 7.4): 3423.77; (7)ACD/KOC (pH 5.5): 11792.16; (8)ACD/KOC (pH 7.4): 11792.16; (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: 1.532; (14)Molar Refractivity: 77.39 cm3; (15)Molar Volume: 249.3 cm3; (16)Surface Tension: 44.4 dyne/cm; (17)Density: 1.08 g/cm3; (18)Flash Point: 197.6 °C; (19)Enthalpy of Vaporization: 65.57 kJ/mol; (20)Boiling Point: 404.3 °C at 760 mmHg; (21)Vapour Pressure: 9.53E-07 mmHg at 25°C.
People can use the following data to convert to the molecule structure.
1.SMILES: CCC[C@H]1CC[C@@H](CC1)C(=O)Oc2ccc(C#N)cc2
2.InChI: InChI=1/C17H21NO2/c1-2-3-13-4-8-15(9-5-13)17(19)20-16-10-6-14(12-18)7-11-16/h6-7,10-11,13,15H,2-5,8-9H2,1H3/t13-,15-
3.InChIKey: LXVTVIQMKOLVSY-CTYIDZIIBY
4.Std. InChI: InChI=1S/C17H21NO2/c1-2-3-13-4-8-15(9-5-13)17(19)20-16-10-6-14(12-18)7-11-16/h6-7,10-11,13,15H,2-5,8-9H2,1H3/t13-,15-.