5-fluoro-3,4-dihydro-2H-1,4-benzoxazine

• ChemBase ID: 237825
• Molecular Formular: C8H8FNO
• Molecular Mass: 153.1536232
• Monoisotopic Mass: 153.0589921
• SMILES: c12NCCOc1cccc2F
• Canonical SMILES: Fc1cccc2c1NCCO2
• InChI: InChI=1S/C8H8FNO/c9-6-2-1-3-7-8(6)10-4-5-11-7/h1-3,10H,4-5H2
• InChIKey: GAQHKLQOTXHQIC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-fluoro-3,4-dihydro-2H-1,4-benzoxazine
• IUPAC Traditional name: 5-fluoro-3,4-dihydro-2H-1,4-benzoxazine
• Synonyms: 5-fluoro-3,4-dihydro-2H-1,4-benzoxazine; 5-Fluoro-3,4-dihydro-2H-benzo[b][1,4]oxazine

Database IDs

• CAS Number: 1067171-66-7
• MDL Number: MFCD11878397
• PubChem SID: 164293735
• PubChem CID: 54758769

CALCULATED PROPERTIES

• Acid pKa: 14.926882
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.2595297
• LogD (pH = 7.4): 1.2595296
• Log P: 1.2595297
• Molar Refractivity: 40.9624 cm^3
• Polarizability: 14.795722 Å^3
• Polar Surface Area: 21.26 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.028

Product Information

• Purity: 95%; 95+%