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

• ChemBase ID: 798941
• Molecular Formular: C10H12BrNO4
• Molecular Mass: 290.11058
• Monoisotopic Mass: 288.99496987
• SMILES: c1(c(c(cc(c1)Br)OCC)[N+](=O)[O-])OCC
• Canonical SMILES: CCOc1cc(Br)cc(c1[N+](=O)[O-])OCC
• InChI: InChI=1S/C10H12BrNO4/c1-3-15-8-5-7(11)6-9(16-4-2)10(8)12(13)14/h5-6H,3-4H2,1-2H3
• InChIKey: GZOUREQGUFUONW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1121583-57-0

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.080256
• LogD (pH = 7.4): 3.080256
• Log P: 3.080256
• Molar Refractivity: 62.4249 cm^3
• Polarizability: 23.914406 Å^3
• Polar Surface Area: 61.6 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%