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

• ChemBase ID: 810603
• Molecular Formular: C9H7FO2
• Molecular Mass: 166.1490832
• Monoisotopic Mass: 166.04300768
• SMILES: O1CCc2cc(cc(c12)C=O)F
• Canonical SMILES: O=Cc1cc(F)cc2c1OCC2
• InChI: InChI=1S/C9H7FO2/c10-8-3-6-1-2-12-9(6)7(4-8)5-11/h3-5H,1-2H2
• InChIKey: PSKHGYXPIDMLIX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-fluoro-2,3-dihydro-1-benzofuran-7-carbaldehyde
• IUPAC Traditional name: 5-fluoro-2,3-dihydro-1-benzofuran-7-carbaldehyde
• Synonyms: 5-FLUORO-2,3-DIHYDROBENZOFURAN-7-CARBOXALDEHYDE

Database IDs

• CAS Number: 245762-36-1

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.7106674
• LogD (pH = 7.4): 1.7106674
• Log P: 1.7106674
• Molar Refractivity: 42.6312 cm^3
• Polarizability: 15.500167 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%