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

• ChemBase ID: 22205
• Molecular Formular: C11H9BrOS
• Molecular Mass: 269.15756
• Monoisotopic Mass: 267.95574791
• SMILES: c1ccc2c(c1)c(c(s2)C(=O)CBr)C
• Canonical SMILES: BrCC(=O)c1sc2c(c1C)cccc2
• InChI: InChI=1S/C11H9BrOS/c1-7-8-4-2-3-5-10(8)14-11(7)9(13)6-12/h2-5H,6H2,1H3
• InChIKey: PIQSJBQPXDKSHF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-1-(3-methyl-1-benzothiophen-2-yl)ethan-1-one
• IUPAC Traditional name: 2-bromo-1-(3-methyl-1-benzothiophen-2-yl)ethanone
• Synonyms: 2-bromo-1-(3-methyl-1-benzothien-2-yl)ethanone; 2-Bromo-1-(3-methylbenzo[b]thiophen-2-yl)ethan-1-one; 2-(Bromoacetyl)-3-methylbenzo[b]thiophene; 2-Bromo-1-(3-methylbenzo[b]thiophen-2-yl)-ethan-1-one; 2-bromo-1-(3-methylbenzo[b]thiophen-2-yl)ethan-1-one

Database IDs

• CAS Number: 118337-33-0
• MDL Number: MFCD00173793
• PubChem SID: 160985512
• PubChem CID: 2779871

CALCULATED PROPERTIES

• Acid pKa: 14.485117
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.775618
• LogD (pH = 7.4): 3.775618
• Log P: 3.775618
• Molar Refractivity: 62.3629 cm^3
• Polarizability: 24.639126 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 133 - 135°C
• Hydrophobicity(logP): 3.493

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: 95%; 97%