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99585-16-7

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Basic Information
CAS No.: 99585-16-7
Name: 3-(2-CHLORO-PHENYLSULFANYL)-PROPIONIC ACID
Article Data: 11
Molecular Structure:
Molecular Structure of 99585-16-7 (3-(2-CHLORO-PHENYLSULFANYL)-PROPIONIC ACID)
Formula: C9H9ClO2S
Molecular Weight: 216.688
Synonyms: Propionicacid, 3-(o-chlorophenylthio)- (6CI);3-(2-Chlorophenylsulfanyl)propionic acid;
Density: 1.36 g/cm3
Boiling Point: 356.7 °C at 760 mmHg
Flash Point: 169.5 °C
PSA: 62.60000
LogP: 2.90680
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Specification

The Propanoic acid,3-[(2-chlorophenyl)thio]-, with the CAS registry number 99585-16-7, is also known as 3-(2-Chloro-phenylsulfanyl)-propionic acid. This chemical's molecular formula is C9H9ClO2S and molecular weight is 216.6846. Its IUPAC name is called 3-(2-chlorophenyl)sulfanylpropanoate. 

Physical properties of Propanoic acid,3-[(2-chlorophenyl)thio]-: (1)ACD/LogP: 3.01; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.75; (4)ACD/BCF (pH 5.5): 6.25; (5)ACD/BCF (pH 7.4): 1; (6)ACD/KOC (pH 5.5): 56.64; (7)ACD/KOC (pH 7.4): 1; (8)#H bond acceptors: 2; (9)#H bond donors: 1; (10)#Freely Rotating Bonds: 4; (11)Index of Refraction: 1.608; (12)Molar Refractivity: 55.13 cm3; (13)Molar Volume: 159.3 cm3; (14)Surface Tension: 55.8 dyne/cm; (15)Density: 1.36 g/cm3; (16)Flash Point: 169.5 °C; (17)Enthalpy of Vaporization: 63.52 kJ/mol; (18)Boiling Point: 356.7 °C at 760 mmHg; (19)Vapour Pressure: 1.05E-05 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)Canonical SMILES: C1=CC=C(C(=C1)SCCC(=O)[O-])Cl
(2)InChI: InChI=1S/C9H9ClO2S/c10-7-3-1-2-4-8(7)13-6-5-9(11)12/h1-4H,5-6H2,(H,11,12)/p-1
(3)InChIKey: NYUNDDKGPQCWPL-UHFFFAOYSA-M