2-(bromomethyl)-1-benzofuran

• ChemBase ID: 116502
• Molecular Formular: C9H7BrO
• Molecular Mass: 211.05528
• Monoisotopic Mass: 209.96802684
• SMILES: o1c(cc2c1cccc2)CBr
• Canonical SMILES: BrCc1cc2c(o1)cccc2
• InChI: InChI=1S/C9H7BrO/c10-6-8-5-7-3-1-2-4-9(7)11-8/h1-5H,6H2
• InChIKey: ARJOJUQBOMFBDN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(bromomethyl)-1-benzofuran
• IUPAC Traditional name: 2-(bromomethyl)-1-benzofuran
• Synonyms: 2-(Bromomethyl)-1-benzofuran; Benzofuran, 2-(bromomethyl)-

Database IDs

• CAS Number: 41014-27-1
• MDL Number: MFCD08235009
• PubChem SID: 162101569
• PubChem CID: 12326316

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 2.8251076
• LogD (pH = 7.4): 2.8251076
• Log P: 2.8251076
• Molar Refractivity: 47.627 cm^3
• Polarizability: 19.15535 Å^3
• Polar Surface Area: 13.14 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.803

Product Information

• Purity: 95+%; 98%