4-(2-chloroacetyl)-3,4-dihydro-2H-1,4-benzoxazin-3-one

• ChemBase ID: 301830
• Molecular Formular: C10H8ClNO3
• Molecular Mass: 225.62842
• Monoisotopic Mass: 225.0192708
• SMILES: c1ccc2c(c1)N(C(=O)CO2)C(=O)CCl
• Canonical SMILES: ClCC(=O)N1C(=O)COc2c1cccc2
• InChI: InChI=1S/C10H8ClNO3/c11-5-9(13)12-7-3-1-2-4-8(7)15-6-10(12)14/h1-4H,5-6H2
• InChIKey: AWLWRIPHBXJYJD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2-chloroacetyl)-3,4-dihydro-2H-1,4-benzoxazin-3-one
• IUPAC Traditional name: 4-(2-chloroacetyl)-2H-1,4-benzoxazin-3-one
• Synonyms: 4-(2-Chloroacetyl)-2H-1,4-benzoxazin-3(4H)-one

Database IDs

• CAS Number: 90619-26-4
• MDL Number: MFCD23379861

CALCULATED PROPERTIES

• Acid pKa: 15.02329
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.9209561
• LogD (pH = 7.4): 0.9209561
• Log P: 0.9209561
• Molar Refractivity: 53.3634 cm^3
• Polarizability: 20.83095 Å^3
• Polar Surface Area: 46.61 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37-60
• TSCA Listed: 否

Product Information

• Purity: 97%