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

• ChemBase ID: 301825
• Molecular Formular: C10H12N2O3
• Molecular Mass: 208.21388
• Monoisotopic Mass: 208.08479225
• SMILES: CC1(CNc2ccc(cc2O1)[N+](=O)[O-])C
• Canonical SMILES: [O-][N+](=O)c1ccc2c(c1)OC(CN2)(C)C
• InChI: InChI=1S/C10H12N2O3/c1-10(2)6-11-8-4-3-7(12(13)14)5-9(8)15-10/h3-5,11H,6H2,1-2H3
• InChIKey: BOGRULXNEDXAHK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 144293-76-5
• MDL Number: MFCD23379857

CALCULATED PROPERTIES

• Acid pKa: 13.875392
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.7539603
• LogD (pH = 7.4): 1.7539636
• Log P: 1.7539636
• Molar Refractivity: 57.1277 cm^3
• Polarizability: 20.68298 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%