5-bromo-2,3-dihydro-1-benzofuran-7-carbaldehyde

• ChemBase ID: 101781
• Molecular Formular: C9H7BrO2
• Molecular Mass: 227.05468
• Monoisotopic Mass: 225.96294146
• SMILES: c1(c2c(cc(c1)Br)CCO2)C=O
• Canonical SMILES: O=Cc1cc(Br)cc2c1OCC2
• InChI: InChI=1S/C9H7BrO2/c10-8-3-6-1-2-12-9(6)7(4-8)5-11/h3-5H,1-2H2
• InChIKey: LQCBHNHULMHKFB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-2,3-dihydro-1-benzofuran-7-carbaldehyde
• IUPAC Traditional name: 5-bromo-2,3-dihydro-1-benzofuran-7-carbaldehyde
• Synonyms: 5-Bromo-2,3-dihydrobenzo[b]furan-7-carbaldehyde

Database IDs

• CAS Number: 281678-73-7
• MDL Number: MFCD06200892
• PubChem SID: 162087149
• PubChem CID: 2794804

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.336718
• LogD (pH = 7.4): 2.336718
• Log P: 2.336718
• Molar Refractivity: 50.0376 cm^3
• Polarizability: 18.659645 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%