6-fluoro-3,4-dihydro-2H-1-benzopyran-8-carbaldehyde

• ChemBase ID: 806420
• Molecular Formular: C10H9FO2
• Molecular Mass: 180.1756632
• Monoisotopic Mass: 180.05865775
• SMILES: C1COc2c(cc(cc2C1)F)C=O
• Canonical SMILES: O=Cc1cc(F)cc2c1OCCC2
• InChI: InChI=1S/C10H9FO2/c11-9-4-7-2-1-3-13-10(7)8(5-9)6-12/h4-6H,1-3H2
• InChIKey: RSVLOWLCSDVHKN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-fluoro-3,4-dihydro-2H-1-benzopyran-8-carbaldehyde
• IUPAC Traditional name: 6-fluoro-3,4-dihydro-2H-1-benzopyran-8-carbaldehyde
• Synonyms: 6-FLUOROCHROMAN-8-CARBALDEHYDE

Database IDs

• CAS Number: 82060-91-1

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.155236
• LogD (pH = 7.4): 2.155236
• Log P: 2.155236
• Molar Refractivity: 47.2322 cm^3
• Polarizability: 17.325611 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%