1-(1-benzothiophen-2-yl)-2-bromoethan-1-one

• ChemBase ID: 74061
• Molecular Formular: C10H7BrOS
• Molecular Mass: 255.13098
• Monoisotopic Mass: 253.94009784
• SMILES: s1c(cc2ccccc12)C(=O)CBr
• Canonical SMILES: BrCC(=O)c1cc2c(s1)cccc2
• InChI: InChI=1S/C10H7BrOS/c11-6-8(12)10-5-7-3-1-2-4-9(7)13-10/h1-5H,6H2
• InChIKey: WVTSOGFICBVCRE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(1-benzothiophen-2-yl)-2-bromoethan-1-one
• IUPAC Traditional name: 1-(1-benzothiophen-2-yl)-2-bromoethanone
• Synonyms: 1-(1-benzothiophen-2-yl)-2-bromo-1-ethanone; 1-(Benzo[b]thiophen-2-yl)-2-bromoethan-1-one; 1-(1-Benzothiophen-2-yl)-2-bromoethan-1-one; 2-(Bromoacetyl)thianaphthene; 2-(Bromoacetyl)benzo[b]thiophene

Database IDs

• CAS Number: 97511-06-3
• MDL Number: MFCD06658971
• PubChem SID: 162038980
• PubChem CID: 2795258

CALCULATED PROPERTIES

• Acid pKa: 14.239532
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.2621965
• LogD (pH = 7.4): 3.2621965
• Log P: 3.2621965
• Molar Refractivity: 57.3217 cm^3
• Polarizability: 22.893698 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 117.5-118.5°C

Safety Information

• Storage Warning: Corrosive

Product Information

• Purity: 97%