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175201-76-0

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Basic Information
CAS No.: 175201-76-0
Name: METHYL 3-CHLORO-4-(METHYLSULFONYL)THIOPHENE-2-CARBOXYLATE
Molecular Structure:
Molecular Structure of 175201-76-0 (METHYL 3-CHLORO-4-(METHYLSULFONYL)THIOPHENE-2-CARBOXYLATE)
Formula: C7H7ClO4S2
Molecular Weight: 254.71
Synonyms: 2-Thiophenecarboxylic acid, 3-chloro-4-(methylsulfonyl)-, methyl ester;Methyl 3-chloro-4-(methylsulfonyl)thiophene-2-carboxylate;
Density: 1.493 g/cm3
Boiling Point: 444.9 °C at 760 mmHg
Flash Point: 222.9 °C
PSA: 97.06000
LogP: 2.67240
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Specification

The 2-Thiophenecarboxylicacid, 3-chloro-4-(methylsulfonyl)-, methyl ester, with the CAS registry number 175201-76-0, has the systematic name of methyl 3-chloro-4-(methylsulfonyl)thiophene-2-carboxylate. And the molecular formula of the chemical is C7H7ClO4S2.

The characteristics of 2-Thiophenecarboxylicacid, 3-chloro-4-(methylsulfonyl)-, methyl ester are as followings: (1)ACD/LogP: 0.85; (2)# of Rule of 5 Violations: 0; (3)#H bond acceptors: 4; (4)#H bond donors: 0; (5)#Freely Rotating Bonds: 3; (6)Polar Surface Area: 97.06 Å2; (7)Index of Refraction: 1.549; (8)Molar Refractivity: 54.27 cm3; (9)Molar Volume: 170.5 cm3; (10)Polarizability: 21.51×10-24cm3; (11)Surface Tension: 48.1 dyne/cm; (12)Density: 1.493 g/cm3; (13)Flash Point: 222.9 °C; (14)Enthalpy of Vaporization: 70.28 kJ/mol; (15)Boiling Point: 444.9 °C at 760 mmHg; (16)Vapour Pressure: 4.12E-08 mmHg at 25°C. 

Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: Clc1c(scc1S(=O)(=O)C)C(=O)OC
(2)InChI: InChI=1/C7H7ClO4S2/c1-12-7(9)6-5(8)4(3-13-6)14(2,10)11/h3H,1-2H3
(3)InChIKey: VQLZEASKJWEKDX-UHFFFAOYAR