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

• ChemBase ID: 806421
• Molecular Formular: C9H9FO2
• Molecular Mass: 168.1649632
• Monoisotopic Mass: 168.05865775
• SMILES: C1COc2c(cc(cc2C1)F)O
• Canonical SMILES: Fc1cc2CCCOc2c(c1)O
• InChI: InChI=1S/C9H9FO2/c10-7-4-6-2-1-3-12-9(6)8(11)5-7/h4-5,11H,1-3H2
• InChIKey: AMYGYIUURUIYFA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 188826-25-7

CALCULATED PROPERTIES

• Acid pKa: 9.074432
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.1390536
• LogD (pH = 7.4): 2.1301396
• Log P: 2.1391683
• Molar Refractivity: 42.6291 cm^3
• Polarizability: 16.042747 Å^3
• Polar Surface Area: 29.46 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%