1-bromo-2-methyl-3,4-dinitrobenzene

• ChemBase ID: 65810
• Molecular Formular: C7H5BrN2O4
• Molecular Mass: 261.0296
• Monoisotopic Mass: 259.94326865
• SMILES: c1(ccc(c(c1C)[N+](=O)[O-])[N+](=O)[O-])Br
• Canonical SMILES: [O-][N+](=O)c1c(ccc(c1C)Br)[N+](=O)[O-]
• InChI: InChI=1S/C7H5BrN2O4/c1-4-5(8)2-3-6(9(11)12)7(4)10(13)14/h2-3H,1H3
• InChIKey: OXYXHHOXCIPFBY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-bromo-2-methyl-3,4-dinitrobenzene
• IUPAC Traditional name: 1-bromo-2-methyl-3,4-dinitrobenzene
• Synonyms: 1-Bromo-2-methyl-3,4-dinitrobenzene

Database IDs

• CAS Number: 290353-57-0
• MDL Number: MFCD18642363
• PubChem SID: 162031549
• PubChem CID: 15889633

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.1353881
• LogD (pH = 7.4): 3.1353881
• Log P: 3.1353881
• Molar Refractivity: 53.3714 cm^3
• Polarizability: 19.059635 Å^3
• Polar Surface Area: 91.64 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 97%