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

• ChemBase ID: 168972
• Molecular Formular: C10H11FO2
• Molecular Mass: 182.1915432
• Monoisotopic Mass: 182.07430781
• SMILES: c1c(cc2c(c1)OC(CC2)CO)F
• Canonical SMILES: OCC1CCc2c(O1)ccc(c2)F
• InChI: InChI=1S/C10H11FO2/c11-8-2-4-10-7(5-8)1-3-9(6-12)13-10/h2,4-5,9,12H,1,3,6H2
• InChIKey: HAIDNNYCHKHYHX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (6-fluoro-3,4-dihydro-2H-1-benzopyran-2-yl)methanol
• IUPAC Traditional name: (6-fluoro-3,4-dihydro-2H-1-benzopyran-2-yl)methanol
• Synonyms: rac 6-Fluoro-3,4-dihydro-2H-1-benzopyran-2-methanol

Database IDs

• CAS Number: 99199-62-9
• PubChem SID: 162263104
• PubChem CID: 11788645

CALCULATED PROPERTIES

• Acid pKa: 14.658322
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.8123987
• LogD (pH = 7.4): 1.8123987
• Log P: 1.8123987
• Molar Refractivity: 46.6107 cm^3
• Polarizability: 17.881615 Å^3
• Polar Surface Area: 29.46 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichloromethane; Ethyl Acetate; Methanol
• Apperance: Pale Yellow Oil

DETAILS

Toronto Research Chemicals - F590980

Intermediate in the production of Nebivolol