1-(1,3-benzoxazol-7-yl)ethan-1-one

• ChemBase ID: 42775
• Molecular Formular: C9H7NO2
• Molecular Mass: 161.15738
• Monoisotopic Mass: 161.04767847
• SMILES: c1(c2ocnc2ccc1)C(=O)C
• Canonical SMILES: CC(=O)c1cccc2c1ocn2
• InChI: InChI=1S/C9H7NO2/c1-6(11)7-3-2-4-8-9(7)12-5-10-8/h2-5H,1H3
• InChIKey: BYSSJALSRCHLPG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(1,3-benzoxazol-7-yl)ethan-1-one
• IUPAC Traditional name: 1-(1,3-benzoxazol-7-yl)ethanone
• Synonyms: 1-(1,3-Benzoxazol-7-yl)-1-ethanone

Database IDs

• MDL Number: MFCD09152701
• PubChem SID: 162047538
• PubChem CID: 24213747

CALCULATED PROPERTIES

• Acid pKa: 15.090374
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.87751263
• LogD (pH = 7.4): 0.87751293
• Log P: 0.87751293
• Molar Refractivity: 43.1259 cm^3
• Polarizability: 17.564772 Å^3
• Polar Surface Area: 43.1 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 118 - 120 °C; 118-120°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%