2-chloro-1-(3,4-dihydro-2H-1,4-benzoxazin-4-yl)ethan-1-one

• ChemBase ID: 301813
• Molecular Formular: C10H10ClNO2
• Molecular Mass: 211.6449
• Monoisotopic Mass: 211.04000625
• SMILES: c1ccc2c(c1)N(CCO2)C(=O)CCl
• Canonical SMILES: ClCC(=O)N1CCOc2c1cccc2
• InChI: InChI=1S/C10H10ClNO2/c11-7-10(13)12-5-6-14-9-4-2-1-3-8(9)12/h1-4H,5-7H2
• InChIKey: DPXJXQYTQBUEMC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-1-(3,4-dihydro-2H-1,4-benzoxazin-4-yl)ethan-1-one
• IUPAC Traditional name: 2-chloro-1-(2,3-dihydro-1,4-benzoxazin-4-yl)ethanone
• Synonyms: 4-(chloroacetyl)-3,4-dihydro-2H-1,4-benzoxazine; 4-(2-Chloroacetyl)-2H-1,4-benzoxazine

Database IDs

• CAS Number: 22178-82-1
• MDL Number: MFCD08691656

CALCULATED PROPERTIES

• Acid pKa: 16.729286
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.2831699
• LogD (pH = 7.4): 1.2831699
• Log P: 1.2831699
• Molar Refractivity: 53.2843 cm^3
• Polarizability: 20.700838 Å^3
• Polar Surface Area: 29.54 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%