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

• ChemBase ID: 292345
• Molecular Formular: C7H4FNO2
• Molecular Mass: 153.1105632
• Monoisotopic Mass: 153.02260659
• SMILES: Fc1ccc2c(=O)[nH]oc2c1
• Canonical SMILES: Fc1ccc2c(c1)o[nH]c2=O
• InChI: InChI=1S/C7H4FNO2/c8-4-1-2-5-6(3-4)11-9-7(5)10/h1-3H,(H,9,10)
• InChIKey: IKEBFZVFBZYVLM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-fluoro-2,3-dihydro-1,2-benzoxazol-3-one
• IUPAC Traditional name: 6-fluoro-2H-1,2-benzoxazol-3-one
• Synonyms: 6-Fluorobenzo[d]isoxazol-3(2H)-one

Database IDs

• CAS Number: 99822-24-9
• PubChem SID: 180677876
• PubChem CID: 11355591

CALCULATED PROPERTIES

• Acid pKa: 9.257503
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.0260124
• LogD (pH = 7.4): 1.0207787
• Log P: 1.0260797
• Molar Refractivity: 35.3193 cm^3
• Polarizability: 12.922945 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%