2-(6-chloro-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-4-yl)acetyl chloride

• ChemBase ID: 17745
• Molecular Formular: C10H7Cl2NO3
• Molecular Mass: 260.07348
• Monoisotopic Mass: 258.98029845
• SMILES: c12c(OCC(=O)N1CC(=O)Cl)ccc(c2)Cl
• Canonical SMILES: ClC(=O)CN1C(=O)COc2c1cc(Cl)cc2
• InChI: InChI=1S/C10H7Cl2NO3/c11-6-1-2-8-7(3-6)13(4-9(12)14)10(15)5-16-8/h1-3H,4-5H2
• InChIKey: WBJWATHENOURRB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(6-chloro-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-4-yl)acetyl chloride
• IUPAC Traditional name: 2-(6-chloro-3-oxo-2H-1,4-benzoxazin-4-yl)acetyl chloride
• Synonyms: (6-Chloro-3-oxo-2,3-dihydro-benzo[1,4]oxazin-4-yl)-acetyl chloride

Database IDs

• MDL Number: MFCD07178773
• PubChem SID: 160981052
• PubChem CID: 6494233

CALCULATED PROPERTIES

• Acid pKa: 18.718355
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.2340376
• LogD (pH = 7.4): 1.2340376
• Log P: 1.2340376
• Molar Refractivity: 58.6889 cm^3
• Polarizability: 22.820059 Å^3
• Polar Surface Area: 46.61 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false