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

• ChemBase ID: 43338
• Molecular Formular: C8H8N2O3
• Molecular Mass: 180.16072
• Monoisotopic Mass: 180.05349213
• SMILES: [N+](=O)(c1cc2c(NCCO2)cc1)[O-]
• Canonical SMILES: [O-][N+](=O)c1ccc2c(c1)OCCN2
• InChI: InChI=1S/C8H8N2O3/c11-10(12)6-1-2-7-8(5-6)13-4-3-9-7/h1-2,5,9H,3-4H2
• InChIKey: YKCFDUNYLMTXFC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-nitro-3,4-dihydro-2H-1,4-benzoxazine
• IUPAC Traditional name: 7-nitro-3,4-dihydro-2H-1,4-benzoxazine
• Synonyms: 7-Nitro-3,4-dihydro-2H-1,4-benzooxazine; 7-Nitro-3,4-dihydro-2H-1,4-benzoxazine; 7-Nitro-3,4-dihydro-2H-1,4-benzoxazine

Database IDs

• CAS Number: 120711-81-1
• MDL Number: MFCD11603433
• PubChem SID: 162048101
• PubChem CID: 18416151

CALCULATED PROPERTIES

• Acid pKa: 13.880273
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.0568103
• LogD (pH = 7.4): 1.0568119
• Log P: 1.0568119
• Molar Refractivity: 47.0665 cm^3
• Polarizability: 17.030354 Å^3
• Polar Surface Area: 64.4 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 187 - 188 °C; 187-188°C

Safety Information

• Storage Warning: IRRITANT
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37-60
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: >95%; >97%; 95+%; 97%; 98%