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71965-10-1

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Basic Information
CAS No.: 71965-10-1
Name: [(2,3,4-trichlorophenyl)thio]acetic acid
Molecular Structure:
Molecular Structure of 71965-10-1 ([(2,3,4-trichlorophenyl)thio]acetic acid)
Formula: C8H5Cl3O2S
Molecular Weight: 271.551
Synonyms: 2-(2,3,4-trichlorophenyl)sulfanylacetic acid;[(2,3,4-trichlorophenyl)sulfanyl]acetic acid;276-230-2;acetic acid, 2-[(2,3,4-trichlorophenyl)thio]-;
EINECS: 276-230-2
Density: 1.64 g/cm3
Boiling Point: 391.9 °C at 760 mmHg
Flash Point: 190.8 °C
PSA: 62.60000
LogP: 3.82350
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Specification

The ((2,3,4-Trichlorophenyl)thio)acetic acid, with the CAS registry number 71965-10-1 and EINECS registry number 276-230-2, has the systematic name of [(2,3,4-trichlorophenyl)sulfanyl]acetic acid. And the molecular formula of the chemical is C8H5Cl3O2S.

The characteristics of ((2,3,4-Trichlorophenyl)thio)acetic acid are as followings: (1)ACD/LogP: 4.01; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.83; (4)ACD/LogD (pH 7.4): 0.42; (5)ACD/BCF (pH 5.5): 4.35; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 23.99; (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: 51.6 Å2; (13)Index of Refraction: 1.649; (14)Molar Refractivity: 60.15 cm3; (15)Molar Volume: 165 cm3; (16)Polarizability: 23.84×10-24cm3; (17)Surface Tension: 65.5 dyne/cm; (18)Density: 1.64 g/cm3; (19)Flash Point: 190.8 °C; (20)Enthalpy of Vaporization: 67.67 kJ/mol; (21)Boiling Point: 391.9 °C at 760 mmHg; (22)Vapour Pressure: 7.61E-07 mmHg at 25°C.

Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: Clc1ccc(SCC(=O)O)c(Cl)c1Cl
(2)InChI: InChI=1/C8H5Cl3O2S/c9-4-1-2-5(8(11)7(4)10)14-3-6(12)13/h1-2H,3H2,(H,12,13)
(3)InChIKey: WYGFOYJKRHDDBG-UHFFFAOYAU