1-(6-fluoro-1H-1,3-benzodiazol-2-yl)ethan-1-one

• ChemBase ID: 25087
• Molecular Formular: C9H7FN2O
• Molecular Mass: 178.1630832
• Monoisotopic Mass: 178.05424107
• SMILES: c1(nc2c([nH]1)cc(cc2)F)C(=O)C
• Canonical SMILES: Fc1ccc2c(c1)[nH]c(n2)C(=O)C
• InChI: InChI=1S/C9H7FN2O/c1-5(13)9-11-7-3-2-6(10)4-8(7)12-9/h2-4H,1H3,(H,11,12)
• InChIKey: HKXGXGVWIPRDEP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(6-fluoro-1H-1,3-benzodiazol-2-yl)ethan-1-one
• IUPAC Traditional name: 1-(5-fluoro-3H-1,3-benzodiazol-2-yl)ethanone
• Synonyms: 1-(6-Fluoro-1H-benzimidazol-2-yl)ethanone

Database IDs

• CAS Number: 177407-11-3
• MDL Number: MFCD08691511; MFCD10037667
• PubChem SID: 160988394
• PubChem CID: 19066552

CALCULATED PROPERTIES

• Acid pKa: 8.643773
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.3347123
• LogD (pH = 7.4): 1.3162991
• Log P: 1.3373983
• Molar Refractivity: 45.0649 cm^3
• Polarizability: 18.051966 Å^3
• Polar Surface Area: 45.75 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false