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

• ChemBase ID: 50766
• Molecular Formular: C8H7ClN2O3
• Molecular Mass: 214.60578
• Monoisotopic Mass: 214.01451977
• SMILES: c1([N+](=O)[O-])cc2c(cc1Cl)NCCO2
• Canonical SMILES: [O-][N+](=O)c1cc2OCCNc2cc1Cl
• InChI: InChI=1S/C8H7ClN2O3/c9-5-3-6-8(14-2-1-10-6)4-7(5)11(12)13/h3-4,10H,1-2H2
• InChIKey: PHOQKCIJSNYPRZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-chloro-7-nitro-3,4-dihydro-2H-1,4-benzoxazine
• IUPAC Traditional name: 6-chloro-7-nitro-3,4-dihydro-2H-1,4-benzoxazine
• Synonyms: 6-Chloro-7-nitro-3,4-dihydro-2H-1,4-benzoxazine

Database IDs

• CAS Number: 1198475-26-1
• MDL Number: MFCD14581660
• PubChem SID: 162055529
• PubChem CID: 45588433

CALCULATED PROPERTIES

• Acid pKa: 13.664461
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.6608553
• LogD (pH = 7.4): 1.6608566
• Log P: 1.6608566
• Molar Refractivity: 52.8755 cm^3
• Polarizability: 19.012964 Å^3
• Polar Surface Area: 67.08 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 204 - 206 °C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%