5-bromo-6-nitro-2H-1,3-benzodioxole

• ChemBase ID: 16015
• Molecular Formular: C7H4BrNO4
• Molecular Mass: 246.01496
• Monoisotopic Mass: 244.93236961
• SMILES: c12c(OCO1)cc(c(c2)[N+](=O)[O-])Br
• Canonical SMILES: [O-][N+](=O)c1cc2OCOc2cc1Br
• InChI: InChI=1S/C7H4BrNO4/c8-4-1-6-7(13-3-12-6)2-5(4)9(10)11/h1-2H,3H2
• InChIKey: WXXFALFBNSJISM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-6-nitro-2H-1,3-benzodioxole
• IUPAC Traditional name: 5-bromo-6-nitro-2H-1,3-benzodioxole
• Synonyms: 5-Bromo-6-nitrobenzo(1,3)dioxole

Database IDs

• CAS Number: 7748-58-5
• MDL Number: MFCD00156317
• PubChem SID: 160979322
• PubChem CID: 1519756

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.305216
• LogD (pH = 7.4): 2.305216
• Log P: 2.305216
• Molar Refractivity: 46.7724 cm^3
• Polarizability: 17.8644 Å^3
• Polar Surface Area: 64.28 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 98%