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CAS No.: | 132123-45-6 |
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Name: | TRANS,TRANS-3,4,5-TRIFLUOROPHENYL 4''-PROPYLBICYCLOHEXYL-4-CARBOXYLATE |
Molecular Structure: | |
Formula: | C22H29F3O2 |
Molecular Weight: | 382.4597 |
Synonyms: | CCZU 3F;[1,1'-Bicyclohexyl]-4-carboxylic acid, 4'-propyl-, 3,4,5-trifluorophenyl ester; |
Density: | 1.137 g/cm3 |
Boiling Point: | 438.894 °C at 760 mmHg |
Flash Point: | 156.348 °C |
PSA: | 26.30000 |
LogP: | 6.42220 |
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The [1,1'-Bicyclohexyl]-4-carboxylicacid, 4'-propyl-, 3,4,5-trifluorophenyl ester, (trans,trans)-, with the CAS registry number 132123-45-6, is also known as [1,1'-Bicyclohexyl]-4-carboxylic acid, 4'-propyl-, 3,4,5-trifluorophenyl ester. This chemical's molecular formula is C22H29F3O2 and molecular weight is 382.4597. What's more, its systematic name is 3,4,5-Trifluorophenyl 4'-propyl-1,1'-bi(cyclohexyl)-4-carboxylate.
Physical properties about [1,1'-Bicyclohexyl]-4-carboxylicacid, 4'-propyl-, 3,4,5-trifluorophenyl ester, (trans,trans)- are: (1)ACD/LogP: 8.14; (2)# of Rule of 5 Violations: 1; (3)#H bond acceptors: 2; (4)#H bond donors: 0; (5)#Freely Rotating Bonds: 6; (6)Polar Surface Area: 26.3 Å2; (7)Index of Refraction: 1.495; (8)Molar Refractivity: 98.147 cm3; (9)Molar Volume: 336.402 cm3; (10)Polarizability: 38.909×10-24 cm3; (11)Surface Tension: 36.205 dyne/cm; (12)Density: 1.137 g/cm3; (13)Flash Point: 156.348 °C; (14)Enthalpy of Vaporization: 69.576 kJ/mol; (15)Boiling Point: 438.894 °C at 760 mmHg; (16)Vapour Pressure: 0 mmHg at 25 °C.
You can still convert the following datas into molecular structure:
(1) SMILES: Fc3cc(OC(=O)C1CCC(CC1)C2CCC(CC2)CCC)cc(F)c3F
(2) InChI: InChI=1/C22H29F3O2/c1-2-3-14-4-6-15(7-5-14)16-8-10-17(11-9-16)22(26)27-18-12-19(23)21(25)20(24)13-18/h12-17H,2-11H2,1H3
(3) InChIKey: SDAWLPKKYZMFEM-UHFFFAOYAS