1-(3-methyl-1-benzothiophen-2-yl)ethan-1-one

• ChemBase ID: 22204
• Molecular Formular: C11H10OS
• Molecular Mass: 190.2615
• Monoisotopic Mass: 190.04523594
• SMILES: c1ccc2c(c1)c(c(s2)C(=O)C)C
• Canonical SMILES: CC(=O)c1sc2c(c1C)cccc2
• InChI: InChI=1S/C11H10OS/c1-7-9-5-3-4-6-10(9)13-11(7)8(2)12/h3-6H,1-2H3
• InChIKey: HBTQKSGOEOVCBN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-methyl-1-benzothiophen-2-yl)ethan-1-one
• IUPAC Traditional name: 1-(3-methyl-1-benzothiophen-2-yl)ethanone
• Synonyms: 2-Acetyl-3-methylbenzo[b]thiophene; 1-(3-methylbenzo[b]thiophen-2-yl)ethan-1-one; 1-(3-methyl-1-benzothien-2-yl)ethanone; 2-Acetyl-3-methylthianaphthene; 2-Acetyl-3-methylbenzo[b]thiophene; 2-乙酰基-3-甲基苯并[b]噻吩

Database IDs

• CAS Number: 18781-31-2
• EC Number: 000-000-0
• MDL Number: MFCD00052499
• Beilstein Number: 124400
• PubChem SID: 160985511
• PubChem CID: 519603

CALCULATED PROPERTIES

• Acid pKa: 15.07955
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.052779
• LogD (pH = 7.4): 3.052779
• Log P: 3.052779
• Molar Refractivity: 54.6262 cm^3
• Polarizability: 22.021286 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 76-80°C; 79 - 81°C; 79-80°C
• Boiling Point: 129-131°C/0.5mm; 129-131°C/0.5mm
• Hydrophobicity(logP): 3.241

Safety Information

• Storage Warning: IRRITANT; Irritant/Keep Cold
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 95%; 97%