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Basic Information
CAS No.: 31772-42-6
Name: Ethanone, 2-chloro-1-(5-methyl-2-thienyl)- (9CI)
Molecular Structure:
Molecular Structure of 31772-42-6 (Ethanone, 2-chloro-1-(5-methyl-2-thienyl)- (9CI))
Formula: C7H7ClOS
Molecular Weight: 174.64788
Synonyms: Ketone,chloromethyl 5-methyl-2-thienyl (8CI);2-Chloro-1-(5-methyl-2-thienyl)ethanone;2-chloro-1-(5-methylthiophen-2-yl)ethanone;ethanone, 2-chloro-1-(5-methyl-2-thienyl)-;
Density: 1.264 g/cm3
Melting Point: 41-42℃ (DEC.)
Boiling Point: 283.9 °C at 760 mmHg
Flash Point: 125.5 °C
PSA: 45.31000
LogP: 2.47800
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Specification

The Ethanone,2-chloro-1-(5-methyl-2-thienyl)-, with the CAS registry number 31772-42-6, has the systematic name and IUPAC name of 2-chloro-1-(5-methylthiophen-2-yl)ethanone. It belongs to the product category of Acetylhalide. And the molecular formula of the chemical is C7H7ClOS.

The characteristics of Ethanone,2-chloro-1-(5-methyl-2-thienyl)- are as followings: (1)ACD/LogP: 1.90; (2)# of Rule of 5 Violations: 0 ; (3)#H bond acceptors: 1; (4)#H bond donors: 0; (5)#Freely Rotating Bonds: 2; (6)Polar Surface Area: 45.31 Å2; (7)Index of Refraction: 1.555; (8)Molar Refractivity: 44.33 cm3; (9)Molar Volume: 138.1 cm3; (10)Polarizability: 17.57 10-24cm3; (11)Surface Tension: 42 dyne/cm; (12)Density: 1.264 g/cm3; (13)Flash Point: 125.5 °C; (14)Enthalpy of Vaporization: 52.29 kJ/mol; (15)Boiling Point: 283.9 °C at 760 mmHg; (16)Vapour Pressure: 0.00307 mmHg at 25°C. 

Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: O=C(c1sc(cc1)C)CCl
(2)InChI: InChI=1/C7H7ClOS/c1-5-2-3-7(10-5)6(9)4-8/h2-3H,4H2,1H3
(3)InChIKey: IQLSTLPOEOWEOC-UHFFFAOYAB