1-(2-methyl-1,3-benzoxazol-7-yl)ethan-1-one

• ChemBase ID: 42786
• Molecular Formular: C10H9NO2
• Molecular Mass: 175.18396
• Monoisotopic Mass: 175.06332853
• SMILES: n1c(oc2c(C(=O)C)cccc12)C
• Canonical SMILES: Cc1nc2c(o1)c(ccc2)C(=O)C
• InChI: InChI=1S/C10H9NO2/c1-6(12)8-4-3-5-9-10(8)13-7(2)11-9/h3-5H,1-2H3
• InChIKey: QHKORIZTRRKXFC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-methyl-1,3-benzoxazol-7-yl)ethan-1-one
• IUPAC Traditional name: 1-(2-methyl-1,3-benzoxazol-7-yl)ethanone
• Synonyms: 1-(2-Methyl-1,3-benzoxazol-7-yl)-1-ethanone

Database IDs

• MDL Number: MFCD09152710
• PubChem SID: 162047549
• PubChem CID: 24213755

CALCULATED PROPERTIES

• Acid pKa: 15.141122
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.0005755
• LogD (pH = 7.4): 1.0005776
• Log P: 1.0005777
• Molar Refractivity: 47.5666 cm^3
• Polarizability: 19.327915 Å^3
• Polar Surface Area: 43.1 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 88 - 100 °C; 88-100°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%