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CAS No.: | 52772-11-9 |
---|---|
Name: | ETHYL THIOSALICYLATE |
Article Data: | 7 |
Molecular Structure: | |
Formula: | C9H10O2S |
Molecular Weight: | 182.243 |
Synonyms: | 2-(S-Benzoylthio)ethanol;S-2-Hydroxyethyl benzenecarbothioate; |
Density: | 1.164g/cm3 |
Boiling Point: | 277.612 °C at 760 mmHg |
Flash Point: | 171.764 °C |
PSA: | 62.60000 |
LogP: | 2.28550 |
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The Benzenecarbothioicacid, S-(2-hydroxyethyl) ester, with CAS registry number 52772-11-9, belongs to the following product category: Phenol & Thiophenol & Mercaptan. It has the systematic name of ethyl 2-sulfanylbenzoate. And the chemical formula of this chemical is C9H10O2S.
Physical properties of Benzenecarbothioicacid, S-(2-hydroxyethyl) ester: (1)ACD/LogP: 2.78; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3; (4)ACD/LogD (pH 7.4): 2; (5)ACD/BCF (pH 5.5): 117; (6)ACD/BCF (pH 7.4): 5; (7)ACD/KOC (pH 5.5): 953; (8)ACD/KOC (pH 7.4): 40; (9)#H bond acceptors: 2; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 4; (12)Polar Surface Area: 65.1 Å2; (13)Index of Refraction: 1.563; (14)Molar Refractivity: 50.834 cm3; (15)Molar Volume: 156.443 cm3; (16)Polarizability: 20.152×10-24cm3; (17)Surface Tension: 42.912 dyne/cm; (18)Density: 1.165 g/cm3; (19)Flash Point: 171.764 °C; (20)Enthalpy of Vaporization: 51.619 kJ/mol; (21)Boiling Point: 277.612 °C at 760 mmHg; (22)Vapour Pressure: 0.004 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)SMILES: O=C(OCC)c1ccccc1S
(2)InChI: InChI=1/C9H10O2S/c1-2-11-9(10)7-5-3-4-6-8(7)12/h3-6,12H,2H2,1H3
(3)InChIKey: CAIKKJIIZHDMSX-UHFFFAOYAM
(4)Std. InChI: InChI=1S/C9H10O2S/c1-2-11-9(10)7-5-3-4-6-8(7)12/h3-6,12H,2H2,1H3
(5)Std. InChIKey: CAIKKJIIZHDMSX-UHFFFAOYSA-N