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87592-58-3

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Basic Information
CAS No.: 87592-58-3
Name: 3-Fluorophenyl 4'-trans-ethylcyclohexylbenzoate
Molecular Structure:
Molecular Structure of 87592-58-3 (3-Fluorophenyl 4'-trans-ethylcyclohexylbenzoate)
Formula: C21H23FO2
Molecular Weight: 326.4
Synonyms: trans-4-(4-Ethylcyclohexyl)benzoic acid 3-fluorophenyl ester
Density: 1.103 g/cm3
Boiling Point: 431.994 °C at 760 mmHg
Flash Point: 207.472 °C
PSA: 26.30000
LogP: 5.72870
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    Molecular Formula C21H23FO2 Molecular Weight 326.40 CAS Registry Number 87592-58-3 Name3-Fluorophenyl 4'-trans-ethylcyclohex…

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Specification

The cas register number of 3-Fluorophenyl 4'-trans-ethylcyclohexylbenzoate is 87592-58-3. It also can be called as 4-Fluoro-Phenyl-4'-Trans-EthylcyclohexylBenzoat and the Systematic name about this chemical is (3-fluorophenyl) 2-(4-ethylcyclohexyl)benzoate. It is used as intermediates of Liquid Crystals.

Physical properties about 3-Fluorophenyl 4'-trans-ethylcyclohexylbenzoate are: storage temp: (1)ACD/LogP: 6.34 ; (2)# of Rule of 5 Violations: 1 ; (3)ACD/LogD (pH 5.5): 6.336 ; (4)ACD/LogD (pH 7.4): 6.336 ; (5)ACD/BCF (pH 5.5): 38490.863; (6)ACD/BCF (pH 7.4): 38490.863; (7)ACD/KOC (pH 5.5): 66647.281; (8)ACD/KOC (pH 7.4): 66647.281; (9)#H bond acceptors: 2; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 5; (12)Polar Surface Area: 26.3 Å2; (13)Index of Refraction: 1.542; (14)Molar Refractivity: 93.08 cm3; (15)Molar Volume: 295.837 cm3; (16)Surface Tension: 39.632 dyne/cm; (17)Density: 1.103 g/cm3; (18)Flash Point: 207.472 °C; (19)Enthalpy of Vaporization: 68.771 kJ/mol; (20)Boiling Point: 431.994 °C at 760 mmHg; (21)Vapour Pressure: 0 mmHg at 25°C.

People can use the following data to convert to the molecule structure.
1.SMILES: CC[C@H]1CC[C@@H](CC1)c2c(cccc2)C(=O)Oc3cc(ccc3)F
2.InChI: InChI=1/C21H23FO2/c1-2-15-10-12-16(13-11-15)19-8-3-4-9-20(19)21(23)24-18-7-5-6-17(22)14-18/h3-9,14-16H,2,10-13H2,1H3/t15-,16-
3.InChIKey: ULBGLUKWTPGSOG-WKILWMFIBN
4.Std. InChI: InChI=1S/C21H23FO2/c1-2-15-10-12-16(13-11-15)19-8-3-4-9-20(19)21(23)24-18-7-5-6-17(22)14-18/h3-9,14-16H,2,10-13H2,1H3/t15-,16-.