1-bromo-2-(bromomethyl)-3-nitrobenzene

• ChemBase ID: 291233
• Molecular Formular: C7H5Br2NO2
• Molecular Mass: 294.9281
• Monoisotopic Mass: 292.86870241
• SMILES: O=[N+](c1c(CBr)c(Br)ccc1)[O-]
• Canonical SMILES: BrCc1c(Br)cccc1[N+](=O)[O-]
• InChI: InChI=1S/C7H5Br2NO2/c8-4-5-6(9)2-1-3-7(5)10(11)12/h1-3H,4H2
• InChIKey: JCBTXEUYUWGIMU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-bromo-2-(bromomethyl)-3-nitrobenzene
• IUPAC Traditional name: 1-bromo-2-(bromomethyl)-3-nitrobenzene
• Synonyms: 1-Bromo-2-(bromomethyl)-3-nitrobenzene

Database IDs

• CAS Number: 58579-54-7
• MDL Number: MFCD11036286
• PubChem SID: 180676764
• PubChem CID: 15063170

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: 20.02925 Å^3
• Polar Surface Area: 43.14 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%