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

• ChemBase ID: 240030
• Molecular Formular: C10H8OS
• Molecular Mass: 176.23492
• Monoisotopic Mass: 176.02958588
• SMILES: c1(csc2c1cccc2)C(=O)C
• Canonical SMILES: CC(=O)c1csc2c1cccc2
• InChI: InChI=1S/C10H8OS/c1-7(11)9-6-12-10-5-3-2-4-8(9)10/h2-6H,1H3
• InChIKey: ZTTZKDDWXHQKSY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(1-benzothiophen-3-yl)ethan-1-one
• IUPAC Traditional name: 3-acetyl benzothiophene
• Synonyms: 3-Acetylthianaphthene; 3-Acetylbenzo[b]thiophene; 1-(1-benzothiophen-3-yl)ethan-1-one; 3-乙酰基苯并[b]噻吩

Database IDs

• CAS Number: 1128-05-8
• EC Number: 000-000-0
• MDL Number: MFCD00051638
• Beilstein Number: 122587
• PubChem SID: 164295940
• PubChem CID: 14316

CALCULATED PROPERTIES

• Acid pKa: 15.408266
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.406918
• LogD (pH = 7.4): 2.406918
• Log P: 2.406918
• Molar Refractivity: 49.8009 cm^3
• Polarizability: 20.258217 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 61-66°C; 62 - 64°C
• Boiling Point: 165-170°C/10mm
• Hydrophobicity(logP): 2.742

Safety Information

• RTECS: OB6125000
• TSCA Listed: 否

Product Information

• Purity: 95%; 98%