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

• ChemBase ID: 42915
• Molecular Formular: C8H6FNO2
• Molecular Mass: 167.1371432
• Monoisotopic Mass: 167.03825666
• SMILES: N1c2c(OCC1=O)cc(cc2)F
• Canonical SMILES: O=C1COc2c(N1)ccc(c2)F
• InChI: InChI=1S/C8H6FNO2/c9-5-1-2-6-7(3-5)12-4-8(11)10-6/h1-3H,4H2,(H,10,11)
• InChIKey: TXRXHEOGQVPEBT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-fluoro-3,4-dihydro-2H-1,4-benzoxazin-3-one
• IUPAC Traditional name: 7-fluoro-2,4-dihydro-1,4-benzoxazin-3-one
• Synonyms: 7-Fluoro-2H-benzo[b][1,4]oxazin-3(4H)-one; 7-fluoro-3,4-dihydro-2H-1,4-benzoxazin-3-one; 7-Fluoro-2H-1,4-benzoxazin-3(4H)-one

Database IDs

• CAS Number: 103361-99-5
• MDL Number: MFCD07774200
• PubChem SID: 162047678
• PubChem CID: 13731295

CALCULATED PROPERTIES

• Acid pKa: 11.740932
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.8973156
• LogD (pH = 7.4): 0.8972971
• Log P: 0.89731586
• Molar Refractivity: 41.0415 cm^3
• Polarizability: 14.925783 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 203 - 205 °C; 203-205°C; 206 - 208°C
• Hydrophobicity(logP): 1.213

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; 95%; 95+%; 98%