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18781-31-2

Basic Information
CAS No.: 18781-31-2
Name: 2-ACETYL-3-METHYLBENZO[B]THIOPHENE
Molecular Structure:
Molecular Structure of 18781-31-2 (2-ACETYL-3-METHYLBENZO[B]THIOPHENE)
Formula: C11H10OS
Molecular Weight: 190.266
Synonyms: Ketone,methyl 3-methylbenzo[b]thien-2-yl (7CI,8CI);1-(3-Methylbenzo[b]thiophen-2-yl)ethanone;2-Acetyl-3-methylbenzo[b]thiophene;3-Methyl-2-acetylbenzothiophene;
EINECS: -0
Density: 1.182 g/cm3
Melting Point: 79-80 °C
Boiling Point: 319.5 °C at 760 mmHg
Flash Point: 147 °C
Hazard Symbols: IrritantXi
Risk Codes: 36/37/38
Safety: 26-36/37/39
PSA: 45.31000
LogP: 3.41230
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Specification

This chemical is called Ethanone,1-(3-methylbenzo[b]thien-2-yl)-, and its systematic name is 1-(3-methyl-1-benzothiophen-2-yl)ethanone. With the molecular formula of C11H10OS, its CAS registry number is 18781-31-2.  In addition, this chemical should be sealed in the ventilated and dry place, away from oxides.

Other characteristics of the Ethanone,1-(3-methylbenzo[b]thien-2-yl)- can be summarised as followings: (1)ACD/LogP: 4.29; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 4.29; (4)ACD/LogD (pH 7.4): 4.29; (5)ACD/BCF (pH 5.5): 1066.39; (6)ACD/BCF (pH 7.4): 1066.39; (7)ACD/KOC (pH 5.5): 5116.61; (8)ACD/KOC (pH 7.4): 5116.61; (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: 1.631; (14)Molar Refractivity: 57.33 cm3; (15)Molar Volume: 160.8 cm3; (16)Polarizability: 22.72×10-24cm3; (17)Surface Tension: 45.2 dyne/cm; (18)Density: 1.182 g/cm3; (19)Flash Point: 147 °C; (20)Enthalpy of Vaporization: 56.11 kJ/mol; (21)Boiling Point: 319.5 °C at 760 mmHg; (22)Vapour Pressure: 0.000337 mmHg at 25°C.

When you are using this chemical, please be cautious about it as the following: This chemical is irritating to eyes, respiratory system and skin. You should wear suitable protective clothing if you use it. In case of contacting with eyes, rinse immediately with plenty of water and seek medical advice.

You can still convert the following datas into molecular structure: 
1.SMILES: O=C(c2sc1ccccc1c2C)C
2.InChI: InChI=1/C11H10OS/c1-7-9-5-3-4-6-10(9)13-11(7)8(2)12/h3-6H,1-2H3
3.InChIKey: HBTQKSGOEOVCBN-UHFFFAOYAX