1-bromo-2,4-dinitro(2H3)benzene

• ChemBase ID: 136528
• Molecular Formular: C6H3BrN2O4
• Molecular Mass: 247.00302
• Monoisotopic Mass: 245.92761859
• SMILES: c1cc(c(cc1[N+](=O)[O-])[N+](=O)[O-])Br
• Canonical SMILES: [O-][N+](=O)c1ccc(c(c1)[N+](=O)[O-])Br
• InChI: InChI=1S/C6H3BrN2O4/c7-5-2-1-4(8(10)11)3-6(5)9(12)13/h1-3H
• InChIKey: PBOPJYORIDJAFE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-bromo-2,4-dinitro(^2H₃)benzene
• IUPAC Traditional name: 1-bromo-2,4-dinitro(^2H₃)benzene
• Synonyms: 1-Bromo-2,4-dinitrobenzene-d3

Database IDs

• CAS Number: 1313734-81-4
• MDL Number: MFCD19053167
• PubChem SID: 162230798
• PubChem CID: 71309890

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.6219668
• LogD (pH = 7.4): 2.6219668
• Log P: 2.6219668
• Molar Refractivity: 48.3302 cm^3
• Polarizability: 17.37496 Å^3
• Polar Surface Area: 91.64 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 71-73 °C(lit.)
• Mass Shift: M+3

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 43
• Safety Statements: 36/37
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H317
• GHS Precautionary statements: P280

Product Information

• Purity: 98% (CP)
• Isotopic Purity: 98 atom % D
• Mol. Weight: mol wt 249.96 by atom % calculation
• Linear Formula: BrC6D3(NO2)2

DETAILS

Sigma Aldrich - 729043

Packaging
This product may be available from bulk stock and can be packaged on demand. For information on pricing, availability and packaging, please contact Stable Isotopes Customer Service.