6-bromo-1-benzothiophene

• ChemBase ID: 67692
• Molecular Formular: C8H5BrS
• Molecular Mass: 213.0943
• Monoisotopic Mass: 211.92953316
• SMILES: c1cc2c(s1)cc(cc2)Br
• Canonical SMILES: Brc1ccc2c(c1)scc2
• InChI: InChI=1S/C8H5BrS/c9-7-2-1-6-3-4-10-8(6)5-7/h1-5H
• InChIKey: OQIMJOXSDVGEBU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-bromo-1-benzothiophene
• IUPAC Traditional name: 6-bromo-1-benzothiophene
• Synonyms: 6-Bromobenzothiophene

Database IDs

• CAS Number: 17347-32-9
• MDL Number: MFCD11226847
• PubChem SID: 162033427
• PubChem CID: 12744400

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.6180232
• LogD (pH = 7.4): 3.6180232
• Log P: 3.6180232
• Molar Refractivity: 47.0209 cm^3
• Polarizability: 19.197426 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%