6-(2-chloroacetyl)-3-methyl-2,3-dihydro-1,3-benzoxazol-2-one

• ChemBase ID: 264922
• Molecular Formular: C10H8ClNO3
• Molecular Mass: 225.62842
• Monoisotopic Mass: 225.0192708
• SMILES: c1(=O)n(c2c(o1)cc(C(=O)CCl)cc2)C
• Canonical SMILES: ClCC(=O)c1ccc2c(c1)oc(=O)n2C
• InChI: InChI=1S/C10H8ClNO3/c1-12-7-3-2-6(8(13)5-11)4-9(7)15-10(12)14/h2-4H,5H2,1H3
• InChIKey: VDISGHMLFHYHFJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(2-chloroacetyl)-3-methyl-2,3-dihydro-1,3-benzoxazol-2-one
• IUPAC Traditional name: 6-(2-chloroacetyl)-3-methyl-1,3-benzoxazol-2-one
• Synonyms: 6-(2-chloroacetyl)-3-methyl-2,3-dihydro-1,3-benzoxazol-2-one

Database IDs

• MDL Number: MFCD01664324
• PubChem SID: 164320832
• PubChem CID: 3042975

CALCULATED PROPERTIES

• Acid pKa: 15.173479
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.290684
• LogD (pH = 7.4): 1.290684
• Log P: 1.290684
• Molar Refractivity: 54.5361 cm^3
• Polarizability: 20.806833 Å^3
• Polar Surface Area: 46.61 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 159 - 161°C
• Hydrophobicity(logP): 0.636

Product Information

• Purity: 95%