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31555-59-6

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Basic Information
CAS No.: 31555-59-6
Name: 5-METHYL-THIOPHENE-2-CARBONYL CHLORIDE
Article Data: 33
Molecular Structure:
Molecular Structure of 31555-59-6 (5-METHYL-THIOPHENE-2-CARBONYL CHLORIDE)
Formula: C6H5ClOS
Molecular Weight: 160.624
Synonyms: 5-Methyl-2-thenoylchloride;5-Methyl-2-thienoyl chloride;5-Methyl-2-thiophenecarbonyl chloride;2-Thiophenecarbonyl chloride, 5-methyl-;
Density: 1.32 g/cm3
Boiling Point: 230.8 °C at 760 mmHg
Flash Point: 93.4 °C
Hazard Symbols: CorrosiveC
PSA: 45.31000
LogP: 2.43550
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Specification

The 2-Thiophenecarbonylchloride, 5-methyl-, with the CAS registry number 31555-59-6, has the systematic name of 5-methylthiophene-2-carbonyl chloride. It is a kind of corrosive chemical, and should be stored in the dry and cool environment. And the molecular formula of the chemical is C6H5ClOS.

The characteristics of 2-Thiophenecarbonylchloride, 5-methyl- are as followings: (1)ACD/LogP: 2.35; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.35; (4)ACD/LogD (pH 7.4): 2.35; (5)ACD/BCF (pH 5.5): 35.82; (6)ACD/BCF (pH 7.4): 35.82; (7)ACD/KOC (pH 5.5): 450.9; (8)ACD/KOC (pH 7.4): 450.9; (9)#H bond acceptors: 1; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 45.31 Å2; (13)Index of Refraction: 1.566; (14)Molar Refractivity: 39.7 cm3; (15)Molar Volume: 121.5 cm3; (16)Polarizability: 15.74×10-24cm3; (17)Surface Tension: 43.2 dyne/cm; (18)Density: 1.32 g/cm3; (19)Flash Point: 93.4 °C; (20)Enthalpy of Vaporization: 46.74 kJ/mol; (21)Boiling Point: 230.8 °C at 760 mmHg; (22)Vapour Pressure: 0.0647 mmHg at 25°C.  

Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: ClC(=O)c1sc(cc1)C
(2)InChI: InChI=1/C6H5ClOS/c1-4-2-3-5(9-4)6(7)8/h2-3H,1H3
(3)InChIKey: DJCGIWVUKCNCAT-UHFFFAOYAO