4-fluoro-2,3-dihydro-1,2-benzoxazol-3-one

• ChemBase ID: 292347
• Molecular Formular: C7H4FNO2
• Molecular Mass: 153.1105632
• Monoisotopic Mass: 153.02260659
• SMILES: Fc1c2c(=O)[nH]oc2ccc1
• Canonical SMILES: Fc1cccc2c1c(=O)[nH]o2
• InChI: InChI=1S/C7H4FNO2/c8-4-2-1-3-5-6(4)7(10)9-11-5/h1-3H,(H,9,10)
• InChIKey: LAMXJMFSONZHOP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-fluoro-2,3-dihydro-1,2-benzoxazol-3-one
• IUPAC Traditional name: 4-fluoro-2H-1,2-benzoxazol-3-one
• Synonyms: 4-Fluorobenzo[d]isoxazol-3(2H)-one

Database IDs

• CAS Number: 178747-83-6
• PubChem SID: 180677878
• PubChem CID: 11815956

CALCULATED PROPERTIES

• Acid pKa: 8.799777
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.0258868
• LogD (pH = 7.4): 1.0110852
• Log P: 1.0260797
• Molar Refractivity: 35.3193 cm^3
• Polarizability: 12.924868 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%