1,2-bis(bromomethyl)-3-nitrobenzene

• ChemBase ID: 291960
• Molecular Formular: C8H7Br2NO2
• Molecular Mass: 308.95468
• Monoisotopic Mass: 306.88435247
• SMILES: [O-][N+](=O)c1cccc(CBr)c1CBr
• Canonical SMILES: BrCc1cccc(c1CBr)[N+](=O)[O-]
• InChI: InChI=1S/C8H7Br2NO2/c9-4-6-2-1-3-8(11(12)13)7(6)5-10/h1-3H,4-5H2
• InChIKey: IQGHMTSQJHRRFH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,2-bis(bromomethyl)-3-nitrobenzene
• IUPAC Traditional name: 1,2-bis(bromomethyl)-3-nitrobenzene
• Synonyms: 1,2-Bis(bromomethyl)-3-nitrobenzene

Database IDs

• CAS Number: 66126-16-7
• PubChem SID: 180677491
• PubChem CID: 12317751

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.4587047
• LogD (pH = 7.4): 3.4587047
• Log P: 3.4587047
• Molar Refractivity: 58.0793 cm^3
• Polarizability: 21.710806 Å^3
• Polar Surface Area: 43.14 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%