-
Name
3-[(4-Fluorophenyl)thio]-2-hydroxy-2-methylpropanoic acid
- EINECS
- CAS No. 339530-91-5
- Article Data5
- CAS DataBase
- Density 1.376 g/cm3
- Solubility
- Melting Point
- Formula C10H11FO3S
- Boiling Point 392.121 °C at 760 mmHg
- Molecular Weight 230.26
- Flash Point 190.948 °C
- Transport Information
- Appearance
- Safety
- Risk Codes
-
Molecular Structure
- Hazard Symbols
- Synonyms 2-Hydroxy-2-methyl-3-(4-fluorophenylthio)propionicacid;2-Hydroxy-2-methyl-3-p-fluorophenylsulfanylpropionic acid;
- PSA 82.83000
- LogP 1.75340
3-[(4-Fluorophenyl)thio]-2-hydroxy-2-methylpropanoic acid Specification
The 3-[(4-Fluorophenyl)thio]-2-hydroxy-2-methylpropanoic acid is an organic compound with the formula C10H11FO3S. The IUPAC name of this chemical is 3-(4-fluorophenyl)sulfanyl-2-hydroxy-2-methylpropanoic acid. With the CAS registry number 339530-91-5, it is also named as propanoic acid, 3-[(4-fluorophenyl)thio]-2-hydroxy-2-methyl-. The product's category is Bicalutamide.
Physical properties about 3-[(4-Fluorophenyl)thio]-2-hydroxy-2-methylpropanoic acid are: (1)ACD/LogP: 2.24; (2)ACD/LogD (pH 7.4): -1; (3)ACD/BCF (pH 5.5): 1; (4)ACD/BCF (pH 7.4): 1; (5)ACD/KOC (pH 5.5): 2; (6)ACD/KOC (pH 7.4): 1; (7)#H bond acceptors: 3; (8)#H bond donors: 2; (9)#Freely Rotating Bonds: 5; (10)Polar Surface Area: 82.83 Å2; (11)Index of Refraction: 1.592; (12)Molar Refractivity: 56.592 cm3; (13)Molar Volume: 167.288 cm3; (14)Polarizability: 22.435×10-24cm3; (15)Surface Tension: 56.727 dyne/cm; (16)Density: 1.376 g/cm3; (17)Flash Point: 190.948 °C; (18)Enthalpy of Vaporization: 67.692 kJ/mol; (19)Boiling Point: 392.121 °C at 760 mmHg.
You can still convert the following datas into molecular structure:
(1)SMILES: O=C(O)C(O)(CSc1ccc(F)cc1)C
(2)InChI: InChI=1/C10H11FO3S/c1-10(14,9(12)13)6-15-8-4-2-7(11)3-5-8/h2-5,14H,6H2,1H3,(H,12,13)
(3)InChIKey: CTYJERNWLVBMTF-UHFFFAOYAC
(4)Std. InChI: InChI=1S/C10H11FO3S/c1-10(14,9(12)13)6-15-8-4-2-7(11)3-5-8/h2-5,14H,6H2,1H3,(H,12,13)
(5)Std. InChIKey: CTYJERNWLVBMTF-UHFFFAOYSA-N
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