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

• ChemBase ID: 802944
• Molecular Formular: C10H9FO2
• Molecular Mass: 180.1756632
• Monoisotopic Mass: 180.05865775
• SMILES: c1cc2c(cc1F)CC(CO2)C=O
• Canonical SMILES: Fc1cc2CC(COc2cc1)C=O
• InChI: InChI=1S/C10H9FO2/c11-9-1-2-10-8(4-9)3-7(5-12)6-13-10/h1-2,4-5,7H,3,6H2
• InChIKey: YVQGKCAKIBNBCE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-fluoro-3,4-dihydro-2H-1-benzopyran-3-carbaldehyde
• IUPAC Traditional name: 6-fluoro-3,4-dihydro-2H-1-benzopyran-3-carbaldehyde
• Synonyms: 6-FLUORO-3,4-DIHYDRO-2H-1-BENZOPYRAN-3-CARBALDEHYDE

CALCULATED PROPERTIES

• Acid pKa: 15.500485
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.6627694
• LogD (pH = 7.4): 1.6627693
• Log P: 1.6627694
• Molar Refractivity: 45.8087 cm^3
• Polarizability: 17.413641 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%