1-(1,3-benzoxazol-2-yl)ethan-1-one

• ChemBase ID: 68394
• Molecular Formular: C9H7NO2
• Molecular Mass: 161.15738
• Monoisotopic Mass: 161.04767847
• SMILES: C(=O)(C)c1oc2c(n1)cccc2
• Canonical SMILES: CC(=O)c1nc2c(o1)cccc2
• InChI: InChI=1S/C9H7NO2/c1-6(11)9-10-7-4-2-3-5-8(7)12-9/h2-5H,1H3
• InChIKey: ZCNHSDWCQINSDF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(1,3-benzoxazol-2-yl)ethan-1-one
• IUPAC Traditional name: 1-(1,3-benzoxazol-2-yl)ethanone
• Synonyms: 1-(Benzo[d]oxazol-2-yl)ethanone

Database IDs

• CAS Number: 122433-29-8
• MDL Number: MFCD00223823
• PubChem SID: 162034125
• PubChem CID: 14576089

CALCULATED PROPERTIES

• Acid pKa: 13.002502
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.2550578
• LogD (pH = 7.4): 1.2550567
• Log P: 1.2550578
• Molar Refractivity: 42.6031 cm^3
• Polarizability: 17.572634 Å^3
• Polar Surface Area: 43.1 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%