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18619-15-3

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Basic Information
CAS No.: 18619-15-3
Name: O-TOLYLSULFANYL-ACETIC ACID
Article Data: 5
Molecular Structure:
Molecular Structure of 18619-15-3 (O-TOLYLSULFANYL-ACETIC ACID)
Formula: C9H10O2S
Molecular Weight: 182.243
Synonyms: Aceticacid, (o-tolylthio)- (6CI,7CI,8CI);Acetic acid, [(2-methylphenyl)thio]- (9CI);(2-Methylphenyl)thioacetic acid;(2-Tolylthio)acetic acid;(o-Methylphenyl)thioacetic acid;
Density: 1.23 g/cm3
Melting Point: 107-108 °C
Boiling Point: 313.8 °C at 760 mmHg
Flash Point: 143.6 °C
PSA: 65.43000
LogP: 0.83700
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Specification

The Acetic acid,2-[(2-methylphenyl)thio]-, with the CAS registry number 18619-15-3, is also known as ZINC00343062. This chemical's molecular formula is C9H10O2S and molecular weight is 182.2395. Its IUPAC name is called 2-(2-methylphenyl)sulfanylacetate.

Physical properties of Acetic acid,2-[(2-methylphenyl)thio]-: (1)ACD/LogP: 2.34; (2)ACD/LogD (pH 5.5): 0.49; (3)ACD/BCF (pH 5.5): 1; (4)ACD/BCF (pH 7.4): 1; (5)ACD/KOC (pH 5.5): 6.39; (6)ACD/KOC (pH 7.4): 1; (7)#H bond acceptors: 2; (8)#H bond donors: 1; (9)#Freely Rotating Bonds: 3; (10)Index of Refraction: 1.596; (11)Molar Refractivity: 50.29 cm3; (12)Molar Volume: 147.7 cm3; (13)Surface Tension: 51.9 dyne/cm; (14)Density: 1.23 g/cm3; (15)Flash Point: 143.6 °C; (16)Enthalpy of Vaporization: 58.59 kJ/mol; (17)Boiling Point: 313.8 °C at 760 mmHg; (18)Vapour Pressure: 0.000206 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)Canonical SMILES: CC1=CC=CC=C1SCC(=O)[O-]
(2)InChI: InChI=1S/C9H10O2S/c1-7-4-2-3-5-8(7)12-6-9(10)11/h2-5H,6H2,1H3,(H,10,11)/p-1
(3)InChIKey: VTRSJSNKSMEVPO-UHFFFAOYSA-M