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419565-61-0

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Basic Information
CAS No.: 419565-61-0
Name: methyl 3-(5-chlorothiophen-2-yl)-2,2-dimethylpropanoate
Molecular Structure:
Molecular Structure of 419565-61-0 (methyl 3-(5-chlorothiophen-2-yl)-2,2-dimethylpropanoate)
Formula: C10H13ClO2S
Molecular Weight: 232.731
Synonyms: 3-(5-Chlorothiophen-2-yl)-2,2-dimethylpropionicacid methyl ester;
Density: 1.204g/cm3
Boiling Point: 276.5 °C at 760 mmHg
Flash Point: 121 °C
PSA: 54.54000
LogP: 3.14320
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Specification

The Methyl 3-(5-chlorothiophen-2-yl)-2,2-dimethylpropanoate, with CAS registry number 419565-61-0, has the systematic name of 2-thiophenepropanoic acid, 5-chloro-α,α-dimethyl-, methyl ester. Besides this, it is also called Methyl 3-(5-chloro-2-thienyl)-2,2-dimethylpropanoate. And the chemical formula of this chemical is C10H13ClO2S.

Physical properties of Methyl 3-(5-chlorothiophen-2-yl)-2,2-dimethylpropanoate: (1)ACD/LogP: 3.28; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3.28; (4)ACD/LogD (pH 7.4): 3.28; (5)ACD/BCF (pH 5.5): 182.29; (6)ACD/BCF (pH 7.4): 182.29; (7)ACD/KOC (pH 5.5): 1445; (8)ACD/KOC (pH 7.4): 1445; (9)#H bond acceptors: 2; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 4; (12)Polar Surface Area: 54.54 Å2; (13)Index of Refraction: 1.526; (14)Molar Refractivity: 59.35 cm3; (15)Molar Volume: 193.2 cm3; (16)Polarizability: 23.52×10-24cm3; (17)Surface Tension: 38.6 dyne/cm; (18)Enthalpy of Vaporization: 51.5 kJ/mol; (19)Vapour Pressure: 0.00479 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: CC(C)(Cc1ccc(s1)Cl)C(=O)OC
(2)InChI: InChI=1/C10H13ClO2S/c1-10(2,9(12)13-3)6-7-4-5-8(11)14-7/h4-5H,6H2,1-3H3
(3)InChIKey: XIBASKAIHVRCMD-UHFFFAOYAD
(4)Std. InChI: InChI=1S/C10H13ClO2S/c1-10(2,9(12)13-3)6-7-4-5-8(11)14-7/h4-5H,6H2,1-3H3
(5)Std. InChIKey: XIBASKAIHVRCMD-UHFFFAOYSA-N