(4S)-8-fluoro-3,4-dihydro-2H-1-benzopyran-4-ol

• ChemBase ID: 268756
• Molecular Formular: C9H9FO2
• Molecular Mass: 168.1649632
• Monoisotopic Mass: 168.05865775
• SMILES: c12c(OCC[C@@H]1O)c(F)ccc2
• Canonical SMILES: O[C@H]1CCOc2c1cccc2F
• InChI: InChI=1S/C9H9FO2/c10-7-3-1-2-6-8(11)4-5-12-9(6)7/h1-3,8,11H,4-5H2/t8-/m0/s1
• InChIKey: WQHKECFCIGOLGN-QMMMGPOBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4S)-8-fluoro-3,4-dihydro-2H-1-benzopyran-4-ol
• IUPAC Traditional name: (4S)-8-fluoro-3,4-dihydro-2H-1-benzopyran-4-ol
• Synonyms: (4S)-8-fluoro-3,4-dihydro-2H-1-benzopyran-4-ol

Database IDs

• MDL Number: MFCD14705928
• PubChem SID: 164324666
• PubChem CID: 47003480

CALCULATED PROPERTIES

• Acid pKa: 14.046986
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.1391286
• LogD (pH = 7.4): 1.1391284
• Log P: 1.1391286
• Molar Refractivity: 42.1201 cm^3
• Polarizability: 16.122324 Å^3
• Polar Surface Area: 29.46 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 67 - 69°C
• Hydrophobicity(logP): 1.251

Product Information

• Purity: 95%