5-fluoro-1,2-benzoxazol-3-amine

• ChemBase ID: 66967
• Molecular Formular: C7H5FN2O
• Molecular Mass: 152.1258032
• Monoisotopic Mass: 152.03859101
• SMILES: Nc1noc2c1cc(cc2)F
• Canonical SMILES: Fc1ccc2c(c1)c(N)no2
• InChI: InChI=1S/C7H5FN2O/c8-4-1-2-6-5(3-4)7(9)10-11-6/h1-3H,(H2,9,10)
• InChIKey: MBKJAWUGNSKUIU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-fluoro-1,2-benzoxazol-3-amine
• IUPAC Traditional name: 5-fluoro-1,2-benzoxazol-3-amine
• Synonyms: 5-Fluorobenzo[d]isoxazol-3-amine; 5-Fluorobenzo[d]isoxazol-3-ylamine

Database IDs

• CAS Number: 868271-13-0
• MDL Number: MFCD09999137
• PubChem SID: 162032703
• PubChem CID: 42609147

CALCULATED PROPERTIES

• Acid pKa: 17.05956
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.2648886
• LogD (pH = 7.4): 1.2649025
• Log P: 1.2649026
• Molar Refractivity: 39.058 cm^3
• Polarizability: 14.645217 Å^3
• Polar Surface Area: 52.05 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%