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333408-47-2

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Basic Information
CAS No.: 333408-47-2
Name: 2-(3-Fluorophenyl)-4-thiazolidinecarboxylic acid
Molecular Structure:
Molecular Structure of 333408-47-2 (2-(3-Fluorophenyl)-4-thiazolidinecarboxylic acid)
Formula: C10H10FNO2S
Molecular Weight: 227.259
Synonyms: 2-(3-fluorophenyl)-1,3-thiazolane-4-carboxylic acid;2-(3-fluorophenyl)-1,3-thiazolidine-4-carboxylic acid;4-thiazolidinecarboxylic acid, 2-(3-fluorophenyl)-;
Density: 1.378 g/cm3
Boiling Point: 425.5 °C at 760 mmHg
Flash Point: 211.1 °C
PSA: 74.63000
LogP: 1.94270
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Specification

The 2-(3-Fluorophenyl)-4-thiazolidinecarboxylic acid, with the CAS registry number 333408-47-2, is also called 4-thiazolidinecarboxylic acid, 2-(3-fluorophenyl)-. It is a kind of organics, and should be stored in the dry and cool environment. And the molecular formula of the chemical is C10H10FNO2S.

The characteristics of 2-(3-Fluorophenyl)-4-thiazolidinecarboxylic acid are as followings: (1)ACD/LogP: 1.77; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -0.71; (4)ACD/LogD (pH 7.4): -1.02; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 1; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 3; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 54.84 Å2; (13)Index of Refraction: 1.593; (14)Molar Refractivity: 55.89 cm3; (15)Molar Volume: 164.8 cm3; (16)Polarizability: 22.15×10-24cm3; (17)Surface Tension: 50.9 dyne/cm; (18)Density: 1.378 g/cm3; (19)Flash Point: 211.1 °C; (20)Enthalpy of Vaporization: 71.7 kJ/mol; (21)Boiling Point: 425.5 °C at 760 mmHg; (22)Vapour Pressure: 5.36E-08 mmHg at 25°C.

Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: O=C(O)C1NC(SC1)c2cc(F)ccc2
(2)InChI: InChI=1/C10H10FNO2S/c11-7-3-1-2-6(4-7)9-12-8(5-15-9)10(13)14/h1-4,8-9,12H,5H2,(H,13,14)
(3)InChIKey: ZCIDMBKXEBMSLH-UHFFFAOYAK