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91225-21-7

Basic Information
CAS No.: 91225-21-7
Name: Benzoic acid,4-(trans-4-butylcyclohexyl)-, 4-cyanophenyl ester
Molecular Structure:
Molecular Structure of 91225-21-7 (Benzoic acid,4-(trans-4-butylcyclohexyl)-, 4-cyanophenyl ester)
Formula: C24H27NO2
Molecular Weight: 361.47668
Synonyms: Benzoicacid, 4-(4-butylcyclohexyl)-, 4-cyanophenyl ester, trans-;
EINECS: 293-824-7
Density: 1.11 g/cm3
Melting Point:
Boiling Point: 519.4 °C at 760 mmHg
Flash Point: 262.6 °C
Solubility:
Appearance:
Hazard Symbols:
Risk Codes:
Safety:
Transport Information:
PSA: 50.09000
LogP: 6.24148
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Specification

This chemical is called 4-Cyanophenyl trans-4-(4-butylcyclohexyl)benzoate, and its CAS registry number is 91225-21-7. With the molecular formula of C24H27NO2, its molecular weight is 361.48. In addition, this chemical is often used as intermediates of liquid crystals.

Other characteristics of the 4-Cyanophenyl trans-4-(4-butylcyclohexyl)benzoate can be summarised as followings: (1)ACD/LogP: 7.98; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 7.98; (4)ACD/LogD (pH 7.4): 7.98; (5)ACD/BCF (pH 5.5): 682955.75; (6)ACD/BCF (pH 7.4): 682955.75; (7)ACD/KOC (pH 5.5): 522189.66; (8)ACD/KOC (pH 7.4): 522189.66; (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: 1.572; (14)Molar Refractivity: 106.73 cm3; (15)Molar Volume: 324.1 cm3; (16)Polarizability: 42.31×10-24cm3; (17)Surface Tension: 48.6 dyne/cm; (18)Density: 1.11 g/cm3; (19)Flash Point: 262.6 °C; (20)Enthalpy of Vaporization: 79.21 kJ/mol; (21)Boiling Point: 519.4 °C at 760 mmHg; (22)Vapour Pressure: 6.88E-11 mmHg at 25°C.

You can still convert the following datas into molecular structure: 
1.SMILES: N#Cc3ccc(OC(=O)c1ccc(cc1)C2CCC(CCCC)CC2)cc3
2.InChI: InChI=1/C24H27NO2/c1-2-3-4-18-5-9-20(10-6-18)21-11-13-22(14-12-21)24(26)27-23-15-7-19(17-25)8-16-23/h7-8,11-16,18,20H,2-6,9-10H2,1H3
3.InChIKey: QOUBQGAGYOVSAO-UHFFFAOYAH