2-bromo-1-(bromomethyl)-4-nitrobenzene

• ChemBase ID: 43581
• Molecular Formular: C7H5Br2NO2
• Molecular Mass: 294.9281
• Monoisotopic Mass: 292.86870241
• SMILES: c1(ccc(cc1Br)[N+](=O)[O-])CBr
• Canonical SMILES: BrCc1ccc(cc1Br)[N+](=O)[O-]
• InChI: InChI=1S/C7H5Br2NO2/c8-4-5-1-2-6(10(11)12)3-7(5)9/h1-3H,4H2
• InChIKey: IHNSPLNYBYYNKQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-1-(bromomethyl)-4-nitrobenzene
• IUPAC Traditional name: 2-bromo-1-(bromomethyl)-4-nitrobenzene
• Synonyms: 2-Bromo-1-(bromomethyl)-4-nitrobenzene

Database IDs

• CAS Number: 940-05-6
• MDL Number: MFCD11100213
• PubChem SID: 162048344
• PubChem CID: 14644718

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.45472
• LogD (pH = 7.4): 3.45472
• Log P: 3.45472
• Molar Refractivity: 52.8517 cm^3
• Polarizability: 20.028917 Å^3
• Polar Surface Area: 43.14 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 73 - 74 °C; 73-74°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; 95+%; 97%