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42943-68-0

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Basic Information
CAS No.: 42943-68-0
Name: (4-BROMO-2-METHYL-PHENYLSULFANYL)-ACETIC ACID
Molecular Structure:
Molecular Structure of 42943-68-0 ((4-BROMO-2-METHYL-PHENYLSULFANYL)-ACETIC ACID)
Formula: C9H9BrO2S
Molecular Weight: 261.139
Synonyms: Aceticacid, [(4-bromo-2-methylphenyl)thio]- (9CI);Acetic acid,[(4-bromo-o-tolyl)thio]- (6CI,7CI);((4-Bromo-2-methylphenyl)thio)acetic acid;ZINC03098860;AC1M4A9E;CID2303936;2-(4-Bromo-2-methylphenyl)sulfanylacetate;
Density: 1.62 g/cm3
Boiling Point: 364.2 °C at 760 mmHg
Flash Point: 174.1 °C
PSA: 62.60000
LogP: 2.93420
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Specification

The Acetic acid,2-[(4-bromo-2-methylphenyl)thio]- with CAS registry number of 42943-68-0 is also known as ((4-Bromo-2-methylphenyl)thio)acetic acid. The IUPAC name is 2-(4-Bromo-2-methylphenyl)sulfanylacetate. In addition, the formula is C9H9BrO2S and the molecular weight is 261.14.

Physical properties about  are: (1)ACD/LogP: 3.35; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.4; (4)ACD/LogD (pH 7.4): -0.14; (5)ACD/BCF (pH 5.5): 2.34; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 17.91; (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: 51.6Å2; (13)Index of Refraction: 1.641; (14)Molar Refractivity: 58.01 cm3; (15)Molar Volume: 160.7 cm3; (16)Polarizability: 23×10-24cm3; (17)Surface Tension: 60.1 dyne/cm; (18)Density: 1.62 g/cm3; (19)Flash Point: 174.1 °C; (20)Enthalpy of Vaporization: 64.4 kJ/mol; (21)Boiling Point: 364.2 °C at 760 mmHg; (22)Vapour Pressure: 6.07E-06 mmHg at 25 °C.

You can still convert the following datas into molecular structure:
1. SMILES: Brc1cc(c(SCC(=O)O)cc1)C
2. InChI: InChI=1/C9H9BrO2S/c1-6-4-7(10)2-3-8(6)13-5-9(11)12/h2-4H,5H2,1H3,(H,11,12)
3. InChIKey: QHBXVUSHFQLTOB-UHFFFAOYAI
4. Std. InChI: InChI=1S/C9H9BrO2S/c1-6-4-7(10)2-3-8(6)13-5-9(11)12/h2-4H,5H2,1H3,(H,11,12)
5. Std. InChIKey: QHBXVUSHFQLTOB-UHFFFAOYSA-N