5-bromo-1,3-dimethoxy-2-nitrobenzene

• ChemBase ID: 798943
• Molecular Formular: C8H8BrNO4
• Molecular Mass: 262.05742
• Monoisotopic Mass: 260.96366974
• SMILES: c1(c(c(cc(c1)Br)OC)[N+](=O)[O-])OC
• Canonical SMILES: COc1cc(Br)cc(c1[N+](=O)[O-])OC
• InChI: InChI=1S/C8H8BrNO4/c1-13-6-3-5(9)4-7(14-2)8(6)10(11)12/h3-4H,1-2H3
• InChIKey: JYBBJCVTCJWZRU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-1,3-dimethoxy-2-nitrobenzene
• IUPAC Traditional name: 5-bromo-1,3-dimethoxy-2-nitrobenzene
• Synonyms: 5-Bromo-1,3-dimethyloxy-2-nitrobenzene

Database IDs

• CAS Number: 815632-47-4

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.36664
• LogD (pH = 7.4): 2.36664
• Log P: 2.36664
• Molar Refractivity: 52.9277 cm^3
• Polarizability: 20.32378 Å^3
• Polar Surface Area: 61.6 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%