2-(2-oxo-2,3-dihydro-1,3-benzoxazol-3-yl)acetyl chloride

• ChemBase ID: 115243
• Molecular Formular: C9H6ClNO3
• Molecular Mass: 211.60184
• Monoisotopic Mass: 211.00362074
• SMILES: n1(c(=O)oc2c1cccc2)CC(=O)Cl
• Canonical SMILES: ClC(=O)Cn1c(=O)oc2c1cccc2
• InChI: InChI=1S/C9H6ClNO3/c10-8(12)5-11-6-3-1-2-4-7(6)14-9(11)13/h1-4H,5H2
• InChIKey: VFFIRNBFPYXJDF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-oxo-2,3-dihydro-1,3-benzoxazol-3-yl)acetyl chloride
• IUPAC Traditional name: 2-(2-oxo-1,3-benzoxazol-3-yl)acetyl chloride
• Synonyms: (2-oxo-1,3-benzoxazol-3(2H)-yl)acetyl chloride

Database IDs

• MDL Number: MFCD16652868
• PubChem SID: 162101249
• PubChem CID: 10889197

CALCULATED PROPERTIES

• Acid pKa: 19.180141
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.2070056
• LogD (pH = 7.4): 1.2070056
• Log P: 1.2070056
• Molar Refractivity: 49.3232 cm^3
• Polarizability: 19.042902 Å^3
• Polar Surface Area: 46.61 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.769

Product Information

• Purity: 95+%