6-(4-methylbenzoyl)-2,3-dihydro-1,3-benzoxazol-2-one

• ChemBase ID: 283128
• Molecular Formular: C15H11NO3
• Molecular Mass: 253.25274
• Monoisotopic Mass: 253.07389322
• SMILES: c1(=O)[nH]c2c(o1)cc(C(=O)c1ccc(cc1)C)cc2
• Canonical SMILES: Cc1ccc(cc1)C(=O)c1ccc2c(c1)oc(=O)[nH]2
• InChI: InChI=1S/C15H11NO3/c1-9-2-4-10(5-3-9)14(17)11-6-7-12-13(8-11)19-15(18)16-12/h2-8H,1H3,(H,16,18)
• InChIKey: HFTFMOWTQYXGMC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(4-methylbenzoyl)-2,3-dihydro-1,3-benzoxazol-2-one
• IUPAC Traditional name: 6-(4-methylbenzoyl)-3H-1,3-benzoxazol-2-one
• Synonyms: 6-[(4-methylphenyl)carbonyl]-2,3-dihydro-1,3-benzoxazol-2-one

Database IDs

• MDL Number: MFCD12541949
• PubChem SID: 180668659
• PubChem CID: 43340141

CALCULATED PROPERTIES

• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• Acid pKa: 9.327657
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.3043396
• LogD (pH = 7.4): 3.2995565
• Log P: 3.3044012
• Molar Refractivity: 71.8809 cm^3
• Polarizability: 26.718277 Å^3
• Polar Surface Area: 55.4 Å^2

PROPERTIES

Physical Property

• Melting Point: 206 - 208°C
• Hydrophobicity(logP): 2.695

Product Information

• Purity: 95%