2-methyl-7-nitro-3,4-dihydro-2H-1,4-benzoxazine

• ChemBase ID: 301818
• Molecular Formular: C9H10N2O3
• Molecular Mass: 194.1873
• Monoisotopic Mass: 194.06914219
• SMILES: CC1CNc2ccc(cc2O1)[N+](=O)[O-]
• Canonical SMILES: CC1CNc2c(O1)cc(cc2)[N+](=O)[O-]
• InChI: InChI=1S/C9H10N2O3/c1-6-5-10-8-3-2-7(11(12)13)4-9(8)14-6/h2-4,6,10H,5H2,1H3
• InChIKey: XGQMNDZPLBYYTB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-7-nitro-3,4-dihydro-2H-1,4-benzoxazine
• IUPAC Traditional name: 2-methyl-7-nitro-3,4-dihydro-2H-1,4-benzoxazine
• Synonyms: 2-Methyl-7-nitro-3,4-dihydro-2H-1,4-benzoxazine

Database IDs

• CAS Number: 941291-25-4
• MDL Number: MFCD23379851

CALCULATED PROPERTIES

• Acid pKa: 14.069743
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.4733837
• LogD (pH = 7.4): 1.4733869
• Log P: 1.473387
• Molar Refractivity: 52.4895 cm^3
• Polarizability: 18.855055 Å^3
• Polar Surface Area: 67.08 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%