1-(1-benzothiophen-5-yl)-2-bromoethan-1-one

• ChemBase ID: 88980
• Molecular Formular: C10H7BrOS
• Molecular Mass: 255.13098
• Monoisotopic Mass: 253.94009784
• SMILES: s1c2c(cc(cc2)C(=O)CBr)cc1
• Canonical SMILES: BrCC(=O)c1ccc2c(c1)ccs2
• InChI: InChI=1S/C10H7BrOS/c11-6-9(12)7-1-2-10-8(5-7)3-4-13-10/h1-5H,6H2
• InChIKey: NTQPGUCRHJHYIA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(1-benzothiophen-5-yl)-2-bromoethan-1-one
• IUPAC Traditional name: 1-(1-benzothiophen-5-yl)-2-bromoethanone
• Synonyms: 1-(1-benzothiophen-5-yl)-2-bromo-1-ethanone; 1-(Benzo[b]thiophen-5-yl)-2-bromoethan-1-one; 5-(Bromoacetyl)benzo[b]thiophene 97%

Database IDs

• CAS Number: 1131-87-9
• MDL Number: MFCD07368508
• PubChem SID: 162075866
• PubChem CID: 7060546

CALCULATED PROPERTIES

• Acid pKa: 15.419953
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.1297572
• LogD (pH = 7.4): 3.1297572
• Log P: 3.1297572
• Molar Refractivity: 57.5376 cm^3
• Polarizability: 22.875591 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Corrosive

Product Information

• Purity: 97%