7-(bromomethyl)-1-benzothiophene

• ChemBase ID: 101170
• Molecular Formular: C9H7BrS
• Molecular Mass: 227.12088
• Monoisotopic Mass: 225.94518322
• SMILES: c12sccc2cccc1CBr
• Canonical SMILES: BrCc1cccc2c1scc2
• InChI: InChI=1S/C9H7BrS/c10-6-8-3-1-2-7-4-5-11-9(7)8/h1-5H,6H2
• InChIKey: CBWUJYGWPDPIFY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-(bromomethyl)-1-benzothiophene
• IUPAC Traditional name: 7-(bromomethyl)-1-benzothiophene
• Synonyms: 7-(bromomethyl)benzo[b]thiophene

Database IDs

• CAS Number: 10133-24-1
• MDL Number: MFCD08706224
• PubChem SID: 162087039
• PubChem CID: 10751761

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.6220078
• LogD (pH = 7.4): 3.6220078
• Log P: 3.6220078
• Molar Refractivity: 52.2485 cm^3
• Polarizability: 20.928974 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%