5-fluoro-3,4-dihydro-2H-1,4-benzoxazin-3-one

• ChemBase ID: 238179
• Molecular Formular: C8H6FNO2
• Molecular Mass: 167.1371432
• Monoisotopic Mass: 167.03825666
• SMILES: c12NC(=O)COc1cccc2F
• Canonical SMILES: O=C1COc2c(N1)c(F)ccc2
• InChI: InChI=1S/C8H6FNO2/c9-5-2-1-3-6-8(5)10-7(11)4-12-6/h1-3H,4H2,(H,10,11)
• InChIKey: PPGFMQYLGBSWLA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-fluoro-3,4-dihydro-2H-1,4-benzoxazin-3-one
• IUPAC Traditional name: 5-fluoro-2,4-dihydro-1,4-benzoxazin-3-one
• Synonyms: 5-fluoro-3,4-dihydro-2H-1,4-benzoxazin-3-one; 5-Fluoro-2H-benzo[b][1,4]oxazin-3(4H)-one

Database IDs

• CAS Number: 1221502-66-4
• MDL Number: MFCD20441929
• PubChem SID: 164294089
• PubChem CID: 54758768

CALCULATED PROPERTIES

• Acid pKa: 10.438252
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.8973111
• LogD (pH = 7.4): 0.8969382
• Log P: 0.89731586
• Molar Refractivity: 41.0415 cm^3
• Polarizability: 14.92656 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 172 - 174°C
• Hydrophobicity(logP): 1.213

Product Information

• Purity: 95%; 95+%