5-(bromomethyl)-1,3-dihydro-2-benzofuran

• ChemBase ID: 247955
• Molecular Formular: C9H9BrO
• Molecular Mass: 213.07116
• Monoisotopic Mass: 211.98367691
• SMILES: c12c(ccc(c1)CBr)COC2
• Canonical SMILES: BrCc1ccc2c(c1)COC2
• InChI: InChI=1S/C9H9BrO/c10-4-7-1-2-8-5-11-6-9(8)3-7/h1-3H,4-6H2
• InChIKey: CIRVAEJDKAWZIA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(bromomethyl)-1,3-dihydro-2-benzofuran
• IUPAC Traditional name: 5-(bromomethyl)-1,3-dihydro-2-benzofuran
• Synonyms: 5-(bromomethyl)-1,3-dihydro-2-benzofuran

Database IDs

• MDL Number: MFCD18876569
• PubChem SID: 164303865
• PubChem CID: 58200106

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.3729873
• LogD (pH = 7.4): 2.3729873
• Log P: 2.3729873
• Molar Refractivity: 49.0301 cm^3
• Polarizability: 18.49016 Å^3
• Polar Surface Area: 9.23 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 49 - 51°C
• Hydrophobicity(logP): 2.408

Product Information

• Purity: 95%