1-(5-bromo-1-benzothiophen-3-yl)ethan-1-one

• ChemBase ID: 77276
• Molecular Formular: C10H7BrOS
• Molecular Mass: 255.13098
• Monoisotopic Mass: 253.94009784
• SMILES: s1cc(c2cc(ccc12)Br)C(=O)C
• Canonical SMILES: Brc1ccc2c(c1)c(cs2)C(=O)C
• InChI: InChI=1S/C10H7BrOS/c1-6(12)9-5-13-10-3-2-7(11)4-8(9)10/h2-5H,1H3
• InChIKey: IRGMTUHYELTYEG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(5-bromo-1-benzothiophen-3-yl)ethan-1-one
• IUPAC Traditional name: 1-(5-bromo-1-benzothiophen-3-yl)ethanone
• Synonyms: 1-(5-Bromo-1-benzothien-3-yl)ethan-1-one; 3-Acetyl-5-bromobenzo[b]thiophene

Database IDs

• CAS Number: 1423-63-8
• MDL Number: MFCD06411546
• PubChem SID: 162042149
• PubChem CID: 617836

CALCULATED PROPERTIES

• Acid pKa: 15.39058
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.1756709
• LogD (pH = 7.4): 3.1756709
• Log P: 3.1756709
• Molar Refractivity: 57.4237 cm^3
• Polarizability: 22.98047 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 112-113°C

Safety Information

• Storage Warning: Toxic/Harmful