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14062-27-2

Basic Information
CAS No.: 14062-27-2
Name: Benzeneacetic acid,4-(methylthio)-, ethyl ester
Molecular Structure:
Molecular Structure of 14062-27-2 (Benzeneacetic acid,4-(methylthio)-, ethyl ester)
Formula: C11H14O2S
Molecular Weight: 210.29
Synonyms: Aceticacid, [p-(methylthio)phenyl]-, ethyl ester (8CI);Ethyl 2-(4-methylsulfanylphenyl)acetate;Ethyl4-(methylthio)benzeneacetate;p-(Methylthio)phenylacetic acid ethyl ester;
EINECS:
Density: 1.111 g/cm3
Melting Point: 30-32°C
Boiling Point: 301.637 °C at 760 mmHg
Flash Point: 136.031 °C
Solubility:
Appearance:
Hazard Symbols: IrritantXi
Risk Codes:  Xi:;
">  Xi:;
Safety:
Transport Information:
PSA: 51.60000
LogP: 2.51410
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Specification

The Ethyl (4-methylthiophenyl)acetate, with the cas registry number 14062-27-2, is also called 4-(methylthio)phenylacetic acid ethyl ester. And the molecular formula of the chemical is C11H14O2S.

The characteristics of this chemical are as followings: (1)ACD/LogP: 2.89; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3; (4)ACD/LogD (pH 7.4): 3; (5)ACD/BCF (pH 5.5): 109; (6)ACD/BCF (pH 7.4): 109; (7)ACD/KOC (pH 5.5): 1000; (8)ACD/KOC (pH 7.4): 1000; (9)#H bond acceptors: 2; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 5; (12)Polar Surface Area: 51.6 Å2; (13)Index of Refraction: 1.544; (14)Molar Refractivity: 59.766 cm3; (15)Molar Volume: 189.296 cm3; (16)Polarizability: 23.693×10-24cm3; (17)Surface Tension: 41.365 dyne/cm; (18)Density: 1.111 g/cm3; (19)Flash Point: 136.031 °C; (20)Enthalpy of Vaporization: 54.179 kJ/mol; (21)Boiling Point: 301.637 °C at 760 mmHg; (22)Vapour Pressure: 0.001 mmHg at 25°C.

Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: O=C(OCC)Cc1ccc(SC)cc1
(2)InChI: InChI=1/C11H14O2S/c1-3-13-11(12)8-9-4-6-10(14-2)7-5-9/h4-7H,3,8H2,1-2H3
(3)InChIKey: ZLQPAONBGBXGFN-UHFFFAOYAA