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

• ChemBase ID: 292346
• Molecular Formular: C7H4FNO2
• Molecular Mass: 153.1105632
• Monoisotopic Mass: 153.02260659
• SMILES: Fc1ccc2o[nH]c(=O)c2c1
• Canonical SMILES: Fc1ccc2c(c1)c(=O)[nH]o2
• InChI: InChI=1S/C7H4FNO2/c8-4-1-2-6-5(3-4)7(10)9-11-6/h1-3H,(H,9,10)
• InChIKey: SZEAMAWNIMHBOE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-fluoro-2,3-dihydro-1,2-benzoxazol-3-one
• IUPAC Traditional name: 5-fluoro-2H-1,2-benzoxazol-3-one
• Synonyms: 5-Fluorobenzo[d]isoxazol-3(2H)-one

Database IDs

• CAS Number: 99822-23-8
• PubChem SID: 180677877
• PubChem CID: 11240597

CALCULATED PROPERTIES

• Acid pKa: 8.595019
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.0257707
• LogD (pH = 7.4): 1.0023596
• Log P: 1.0260797
• Molar Refractivity: 35.3193 cm^3
• Polarizability: 12.923427 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%