6-bromo-7-nitro-2,3-dihydro-1,4-benzodioxine

• ChemBase ID: 16039
• Molecular Formular: C8H6BrNO4
• Molecular Mass: 260.04154
• Monoisotopic Mass: 258.94801968
• SMILES: O1CCOc2c1cc(c(c2)Br)[N+](=O)[O-]
• Canonical SMILES: [O-][N+](=O)c1cc2OCCOc2cc1Br
• InChI: InChI=1S/C8H6BrNO4/c9-5-3-7-8(14-2-1-13-7)4-6(5)10(11)12/h3-4H,1-2H2
• InChIKey: PBFAMONJVJBDQV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-bromo-7-nitro-2,3-dihydro-1,4-benzodioxine
• IUPAC Traditional name: 6-bromo-7-nitro-2,3-dihydro-1,4-benzodioxine
• Synonyms: 6-Bromo-7-nitrobenzo(1,4)dioxan; 6-bromo-7-nitro-2,3-dihydro-1,4-benzodioxine

Database IDs

• CAS Number: 59820-92-7
• MDL Number: MFCD00463508
• PubChem SID: 160979346
• PubChem CID: 621239

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.195115
• LogD (pH = 7.4): 2.195115
• Log P: 2.195115
• Molar Refractivity: 51.9629 cm^3
• Polarizability: 19.646458 Å^3
• Polar Surface Area: 64.28 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 167 - 169°C
• Hydrophobicity(logP): 2.777

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 98%