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

• ChemBase ID: 57557
• Molecular Formular: C7H5FN2O
• Molecular Mass: 152.1258032
• Monoisotopic Mass: 152.03859101
• SMILES: c1c(ccc2c1oc(n2)N)F
• Canonical SMILES: Fc1ccc2c(c1)oc(n2)N
• InChI: InChI=1S/C7H5FN2O/c8-4-1-2-5-6(3-4)11-7(9)10-5/h1-3H,(H2,9,10)
• InChIKey: PEHUCNWTDVPWNC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-fluoro-1,3-benzoxazol-2-amine
• IUPAC Traditional name: 6-fluoro-1,3-benzoxazol-2-amine
• Synonyms: 6-Fluorobenzo[d]oxazol-2-amine; 6-Fluoro-1,3-benzoxazol-2-amine

Database IDs

• CAS Number: 1199215-73-0
• MDL Number: MFCD13188614
• PubChem SID: 162062320
• PubChem CID: 45791272

CALCULATED PROPERTIES

• Acid pKa: 13.90664
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.3175416
• LogD (pH = 7.4): 1.3178868
• Log P: 1.3178914
• Molar Refractivity: 37.1132 cm^3
• Polarizability: 14.640052 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+%