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Basic Information
CAS No.: 18527-12-3
Name: 2-(4-CHLOROPHENYLTHIO)PROPANOIC ACID
Article Data: 7
Molecular Structure:
Molecular Structure of 18527-12-3 (2-(4-CHLOROPHENYLTHIO)PROPANOIC ACID)
Formula: C9H9ClO2S
Molecular Weight: 216.688
Synonyms: Propionicacid, 2-[(p-chlorophenyl)thio]- (6CI,8CI);a-[(4-Chlorophenyl)mercapto]propionic acid;
Density: 1.35 g/cm3
Boiling Point: 350.5 °C at 760 mmHg
Flash Point: 165.8 °C
Hazard Symbols: T
Risk Codes: 25-36
Safety: 26-45
PSA: 62.60000
LogP: 2.90520
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    Molecular Formula: C9H9ClO2S Formula Weight: 216.68

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Specification

The CAS registry number of Propanoic acid,2-[(4-chlorophenyl)thio]- is 18527-12-3. This chemical is also named as 2-(4-Chlorophenylthio)propanoic acid. In addition, its molecular formula is C9H9ClO2S and molecular weight is 216.68. Its IUPAC name is called 2-(4-chlorophenyl)sulfanylpropanoic acid.

Physical properties about Propanoic acid,2-[(4-chlorophenyl)thio]- are: (1)ACD/LogP: 3.25; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.33; (4)ACD/LogD (pH 7.4): -0.23; (5)ACD/BCF (pH 5.5): 2.08; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 16.72; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 2; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 3; (12)Index of Refraction: 1.605; (13)Molar Refractivity: 55.11 cm3; (14)Molar Volume: 159.9 cm3; (15)Surface Tension: 53.9 dyne/cm; (16)Density: 1.35 g/cm3; (17)Flash Point: 165.8 °C; (18)Enthalpy of Vaporization: 62.8 kJ/mol; (19)Boiling Point: 350.5 °C at 760 mmHg.

You can still convert the following datas into molecular structure:
(1)SMILES: Clc1ccc(SC(C(=O)O)C)cc1
(2)InChI: InChI=1/C9H9ClO2S/c1-6(9(11)12)13-8-4-2-7(10)3-5-8/h2-6H,1H3,(H,11,12)
(3)InChIKey: NKBXBKKXOZFZPI-UHFFFAOYAK