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

• ChemBase ID: 50762
• Molecular Formular: C8H8FNO
• Molecular Mass: 153.1536232
• Monoisotopic Mass: 153.0589921
• SMILES: c12cc(ccc1NCCO2)F
• Canonical SMILES: Fc1ccc2c(c1)OCCN2
• InChI: InChI=1S/C8H8FNO/c9-6-1-2-7-8(5-6)11-4-3-10-7/h1-2,5,10H,3-4H2
• InChIKey: VRBQMPCMLZNPSK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-fluoro-3,4-dihydro-2H-1,4-benzoxazine
• IUPAC Traditional name: 7-fluoro-3,4-dihydro-2H-1,4-benzoxazine
• Synonyms: 7-Fluoro-3,4-dihydro-2H-1,4-benzoxazine; 7-FLUORO-3,4-DIHYDRO-2H-BENZO[1,4]OXAZINE

Database IDs

• CAS Number: 56346-41-9
• MDL Number: MFCD11848177
• PubChem SID: 162055525
• PubChem CID: 14422953

CALCULATED PROPERTIES

• Acid pKa: 19.337461
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.2113382
• LogD (pH = 7.4): 1.2588882
• Log P: 1.2595297
• Molar Refractivity: 40.9624 cm^3
• Polarizability: 14.794522 Å^3
• Polar Surface Area: 21.26 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 41 - 43 °C
• Hydrophobicity(logP): 2.028

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; 95%; 98%