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| CAS No.: | 20662-52-6 |
|---|---|
| Name: | 4,4-Bis(4-fluorophenyl)butyric acid |
| Article Data: | 5 |
| Molecular Structure: | |
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| Formula: | C16H14F2O2 |
| Molecular Weight: | 276.283 |
| Synonyms: | Butyricacid, 4,4-bis(p-fluorophenyl)- (8CI);4,4-Bis(4-fluorophenyl)butyric acid;4,4-Bis(p-fluorophenyl)butyric acid;FG 5679; |
| EINECS: | 243-949-8 |
| Density: | 1.244 g/cm3 |
| Boiling Point: | 379.572 °C at 760 mmHg |
| Flash Point: | 183.359 °C |
| PSA: | 37.30000 |
| LogP: | 3.96150 |
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Specification
The 4,4-Bis(4-fluorophenyl)butyric acid with the CAS number 20662-52-6 is also called Benzenebutanoic acid,4-fluoro-g-(4-fluorophenyl)-. Its molecular formula is C16H14F2O2. The EINECS registry number is 243-949-8. The product category is API intermediates.
The properties of the chemical are: (1)ACD/LogP: 4.12; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3.22; (4)ACD/LogD (pH 7.4): 1.42; (5)ACD/BCF (pH 5.5): 100.12; (6)ACD/BCF (pH 7.4): 1.58; (7)ACD/KOC (pH 5.5): 522.59; (8)ACD/KOC (pH 7.4): 8.24; (9)#H bond acceptors: 2; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 5; (12)Polar Surface Area: 26.3 Å2; (13)Index of Refraction: 1.552; (14)Molar Refractivity: 71.02 cm3; (15)Molar Volume: 222.1 cm3; (16)Polarizability: 28.15×10-24cm3; (17)Surface Tension: 44 dyne/cm; (18)Enthalpy of Vaporization: 66.2 kJ/mol; (19)Vapour Pressure: 1.94×10-6 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)SMILES: Fc1ccc(cc1)C(c2ccc(F)cc2)CCC(=O)O
(2)InChI: InChI=1/C16H14F2O2/c17-13-5-1-11(2-6-13)15(9-10-16(19)20)12-3-7-14(18)8-4-12/h1-8,15H,9-10H2,(H,19,20)
(3)InChIKey: CZNWJIAAVVXYFS-UHFFFAOYAM