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CAS No.: | 137529-43-2 |
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Name: | TRANS,TRANS-4''-(4''-PENTYL-BICYCLOHEXYL-4-YL)--3,4,5-TRIFLUOROBIPHENYL |
Molecular Structure: | |
Formula: | C29H37F3 |
Molecular Weight: | 442.608 |
Synonyms: | 1,1'-Biphenyl,3,4,5-trifluoro-4'-(4'-pentyl[1,1'-bicyclohexyl]-4-yl)-, [trans(trans)]-; |
Density: | 1.065 g/cm3 |
Melting Point: | 90 °C |
Boiling Point: | 510.471 °C at 760 mmHg |
Flash Point: | 307.061 °C |
PSA: | 0.00000 |
LogP: | 9.43140 |
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The 1,1'-Biphenyl,3,4,5-trifluoro-4'-[(trans,trans)-4'-pentyl[1,1'-bicyclohexyl]-4-yl]- is an organic compound with the formula C29H37F3. The systematic name of this chemical is 1,2,3-trifluoro-5-[4-[4-(4-pentylcyclohexyl)cyclohexyl]phenyl]benzene. With the CAS registry number 137529-43-2, it is also named as 3,4,5-Trifluoro-4'-[(trans)-4'-pentyl[1,1'-bicyclohexyl]-4-yl]-1,1'-biphenyl.
Physical properties about 1,1'-Biphenyl,3,4,5-trifluoro-4'-[(trans,trans)-4'-pentyl[1,1'-bicyclohexyl]-4-yl]- are: (1)ACD/LogP: 11.48; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 11.476; (4)ACD/LogD (pH 7.4): 11.476; (5)ACD/BCF (pH 5.5): 1000000; (6)ACD/BCF (pH 7.4): 1000000; (7)ACD/KOC (pH 5.5): 10000000; (8)ACD/KOC (pH 7.4): 10000000; (9)#Freely Rotating Bonds: 7; (10)Index of Refraction: 1.516; (11)Molar Refractivity: 125.627 cm3; (12)Molar Volume: 415.748 cm3; (13)Polarizability: 49.803×10-24cm3; (14)Surface Tension: 35.977 dyne/cm; (15)Density: 1.065 g/cm3; (16)Flash Point: 307.061 °C; (17)Enthalpy of Vaporization: 75.171 kJ/mol; (18)Boiling Point: 510.471 °C at 760 mmHg.
You can still convert the following datas into molecular structure:
(1)SMILES: CCCCC[C@H]1CCC(CC1)[C@H]2CCC(CC2)c3ccc(cc3)c4cc(c(c(c4)F)F)F
(2)InChI: InChI=1/C29H37F3/c1-2-3-4-5-20-6-8-21(9-7-20)22-10-12-23(13-11-22)24-14-16-25(17-15-24)26-18-27(30)29(32)28(31)19-26/h14-23H,2-13H2,1H3/t20-,21?,22-,23?
(3)InChIKey: SFGFJCGJXSZYHW-DOBXKQIDBT
(4)Std. InChI: InChI=1S/C29H37F3/c1-2-3-4-5-20-6-8-21(9-7-20)22-10-12-23(13-11-22)24-14-16-25(17-15-24)26-18-27(30)29(32)28(31)19-26/h14-23H,2-13H2,1H3/t20-,21?,22-,23?
(5)Std. InChIKey: SFGFJCGJXSZYHW-DOBXKQIDSA-N