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

• ChemBase ID: 67633
• Molecular Formular: C8H8FNO
• Molecular Mass: 153.1536232
• Monoisotopic Mass: 153.0589921
• SMILES: O1CCNc2c1ccc(c2)F
• Canonical SMILES: Fc1ccc2c(c1)NCCO2
• InChI: InChI=1S/C8H8FNO/c9-6-1-2-8-7(5-6)10-3-4-11-8/h1-2,5,10H,3-4H2
• InChIKey: FQKORLPTBCMNGR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-fluoro-3,4-dihydro-2H-1,4-benzoxazine
• IUPAC Traditional name: 6-fluoro-3,4-dihydro-2H-1,4-benzoxazine
• Synonyms: 6-fluoro-3,4-dihydro-2H-1,4-benzoxazine; 6-Fluoro-3,4-dihydro-2H-benzo[1,4]oxazine

Database IDs

• CAS Number: 105655-00-3
• MDL Number: MFCD08544340; MFCD09026856
• PubChem SID: 162033368
• PubChem CID: 16244459

CALCULATED PROPERTIES

• Acid pKa: 17.701431
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.2540296
• LogD (pH = 7.4): 1.25946
• Log P: 1.2595297
• Molar Refractivity: 40.9624 cm^3
• Polarizability: 14.794508 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

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%