2-chloro-1-(6-nitro-3,4-dihydro-2H-1,4-benzoxazin-4-yl)ethan-1-one

• ChemBase ID: 301810
• Molecular Formular: C10H9ClN2O4
• Molecular Mass: 256.64246
• Monoisotopic Mass: 256.02508446
• SMILES: c1cc2c(cc1[N+](=O)[O-])N(CCO2)C(=O)CCl
• Canonical SMILES: [O-][N+](=O)c1cc2N(CCOc2cc1)C(=O)CCl
• InChI: InChI=1S/C10H9ClN2O4/c11-6-10(14)12-3-4-17-9-2-1-7(13(15)16)5-8(9)12/h1-2,5H,3-4,6H2
• InChIKey: YFZPCWINCBLWBO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-1-(6-nitro-3,4-dihydro-2H-1,4-benzoxazin-4-yl)ethan-1-one
• IUPAC Traditional name: 2-chloro-1-(6-nitro-2,3-dihydro-1,4-benzoxazin-4-yl)ethanone
• Synonyms: 4-(2-Chloroacetyl)-6-nitro-2H-1,4-benzoxazine

Database IDs

• CAS Number: 128627-29-2
• MDL Number: MFCD23379848

CALCULATED PROPERTIES

• Acid pKa: 16.723751
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.2231541
• LogD (pH = 7.4): 1.2231541
• Log P: 1.2231541
• Molar Refractivity: 60.609 cm^3
• Polarizability: 22.716896 Å^3
• Polar Surface Area: 75.36 Å^2
• Rotatable Bonds: 2
• 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%