2-methyl-7-nitro-3,4-dihydro-2H-1,4-benzoxazin-3-one

• ChemBase ID: 301809
• Molecular Formular: C9H8N2O4
• Molecular Mass: 208.17082
• Monoisotopic Mass: 208.04840675
• SMILES: CC1C(=O)Nc2ccc(cc2O1)[N+](=O)[O-]
• Canonical SMILES: O=C1Nc2ccc(cc2OC1C)[N+](=O)[O-]
• InChI: InChI=1S/C9H8N2O4/c1-5-9(12)10-7-3-2-6(11(13)14)4-8(7)15-5/h2-5H,1H3,(H,10,12)
• InChIKey: KBLXGQKTRWROCS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-7-nitro-3,4-dihydro-2H-1,4-benzoxazin-3-one
• IUPAC Traditional name: 2-methyl-7-nitro-2,4-dihydro-1,4-benzoxazin-3-one
• Synonyms: 2-Methyl-7-nitro-2H-1,4-benzoxazin-3(4H)-one

Database IDs

• CAS Number: 85160-82-3
• MDL Number: MFCD10040175

CALCULATED PROPERTIES

• Acid pKa: 11.197777
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.2633616
• LogD (pH = 7.4): 1.2632966
• Log P: 1.2633624
• Molar Refractivity: 52.6437 cm^3
• Polarizability: 18.984236 Å^3
• Polar Surface Area: 84.15 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%