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CAS No.: | 51632-33-8 |
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Name: | 2-(4-FLUOROPHENYL)ISOVALERIC ACID |
Article Data: | 4 |
Molecular Structure: | |
Formula: | C11H13FO2 |
Molecular Weight: | 196.22 |
Synonyms: | 4-Fluoro-α-isopropylphenylaceticacid;2-(4-Fluorophenyl)-3-methylbutyric acid;2-(p-Fluorophenyl)-3-methylbutyricacid; |
Density: | 1.143 g/cm3 |
Boiling Point: | 283.871 °C at 760 mmHg |
Flash Point: | 125.481 °C |
PSA: | 37.30000 |
LogP: | 2.64990 |
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The Benzeneacetic acid, 4-fluoro-α-(1-methylethyl)-, with the CAS registry number 51632-33-8, is also known as 2-(p-Fluorophenyl)-3-methylbutyricacid. This chemical's molecular formula is C11H13FO2 and molecular weight is 196.22. What's more, its systematic name is 2-(4-Fluorophenyl)-3-methylbutanoic acid.
Physical properties about Benzeneacetic acid, 4-fluoro-α-(1-methylethyl)- are: (1)ACD/LogP: 2.85; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1; (4)ACD/LogD (pH 7.4): 0; (5)ACD/BCF (pH 5.5): 4; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 40; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 2; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 3; (12)Polar Surface Area: 37.3 Å2; (13)Index of Refraction: 1.508; (14)Molar Refractivity: 51.221 cm3; (15)Molar Volume: 171.731 cm3; (16)Polarizability: 20.305×10-24 cm3; (17)Surface Tension: 38.65 dyne/cm; (18)Density: 1.143 g/cm3; (19)Flash Point: 125.481 °C; (20)Enthalpy of Vaporization: 55.22 kJ/mol; (21)Boiling Point: 283.871 °C at 760 mmHg; (22)Vapour Pressure: 0.001 mmHg at 25 °C.
You can still convert the following datas into molecular structure:
(1) SMILES: Fc1ccc(cc1)C(C(=O)O)C(C)C
(2) InChI: InChI=1/C11H13FO2/c1-7(2)10(11(13)14)8-3-5-9(12)6-4-8/h3-7,10H,1-2H3,(H,13,14)
(3) InChIKey: YBQLHBYGMUXCEW-UHFFFAOYAE