(6-fluoro-3,4-dihydro-2H-1-benzopyran-8-yl)methanol

• ChemBase ID: 806422
• Molecular Formular: C10H11FO2
• Molecular Mass: 182.1915432
• Monoisotopic Mass: 182.07430781
• SMILES: C(O)c1c2OCCCc2cc(c1)F
• Canonical SMILES: OCc1cc(F)cc2c1OCCC2
• InChI: InChI=1S/C10H11FO2/c11-9-4-7-2-1-3-13-10(7)8(5-9)6-12/h4-5,12H,1-3,6H2
• InChIKey: MLKBJPCYHDAFNJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (6-fluoro-3,4-dihydro-2H-1-benzopyran-8-yl)methanol
• IUPAC Traditional name: (6-fluoro-3,4-dihydro-2H-1-benzopyran-8-yl)methanol
• Synonyms: (6-FLUOROCHROMAN-8-YL)METHANOL

Database IDs

• CAS Number: 1196147-64-4

CALCULATED PROPERTIES

• Acid pKa: 14.565937
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.6753839
• LogD (pH = 7.4): 1.6753838
• Log P: 1.6753839
• Molar Refractivity: 47.4641 cm^3
• Polarizability: 17.8759 Å^3
• Polar Surface Area: 29.46 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%