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51094-45-2

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Basic Information
CAS No.: 51094-45-2
Name: (4-ETHOXYPHENYL)THIO]ACETIC ACID
Article Data: 7
Molecular Structure:
Molecular Structure of 51094-45-2 ((4-ETHOXYPHENYL)THIO]ACETIC ACID)
Formula: C10H12O3S
Molecular Weight: 212.269
Synonyms: Aceticacid, (p-ethoxyphenylthio)- (6CI);Acetic acid, [(4-ethoxyphenyl)thio]- (9CI);[(4-ethoxyphenyl)sulfanyl]acetic acid;
Density: 1.24 g/cm3
Boiling Point: 369.2 °C at 760 mmHg
Flash Point: 177.1 °C
PSA: 71.83000
LogP: 2.26200
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Specification

The Acetic acid,2-[(4-ethoxyphenyl)thio]-, with the CAS registry number 51094-45-2, has the systematic name of [(4-ethoxyphenyl)sulfanyl]acetic acid. It is a kind of organics, and should be stored in the dry and cool environment. And the molecular formula of the chemical is C10H12O3S.

The characteristics of Acetic acid,2-[(4-ethoxyphenyl)thio]- are as followings: (1)ACD/LogP: 2.79; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.99; (4)ACD/LogD (pH 7.4):  ; (5)ACD/BCF (pH 5.5): 1.24; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 12.54; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 3; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 5; (12)Polar Surface Area: 60.83 Å2; (13)Index of Refraction: 1.579; (14)Molar Refractivity: 56.67 cm3; (15)Molar Volume: 170.4 cm3; (16)Polarizability: 22.46×10-24cm3; (17)Surface Tension: 51.6 dyne/cm; (18)Density: 1.24 g/cm3; (19)Flash Point: 177.1 °C; (20)Enthalpy of Vaporization: 64.98 kJ/mol; (21)Boiling Point: 369.2 °C at 760 mmHg; (22)Vapour Pressure: 4.22E-06 mmHg at 25°C.  

Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: O=C(O)CSc1ccc(OCC)cc1
(2)InChI: InChI=1/C10H12O3S/c1-2-13-8-3-5-9(6-4-8)14-7-10(11)12/h3-6H,2,7H2,1H3,(H,11,12)
(3)InChIKey: UEWLGUBBIVUMRG-UHFFFAOYAE