ethyl 4-bromo-3-nitrobenzoate

• ChemBase ID: 293230
• Molecular Formular: C9H8BrNO4
• Molecular Mass: 274.06812
• Monoisotopic Mass: 272.96366974
• SMILES: O=C(OCC)c1ccc(Br)c([N+](=O)[O-])c1
• Canonical SMILES: CCOC(=O)c1ccc(c(c1)[N+](=O)[O-])Br
• InChI: InChI=1S/C9H8BrNO4/c1-2-15-9(12)6-3-4-7(10)8(5-6)11(13)14/h3-5H,2H2,1H3
• InChIKey: HWABKOBGQZQMAL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-bromo-3-nitrobenzoate
• IUPAC Traditional name: ethyl 4-bromo-3-nitrobenzoate
• Synonyms: Ethyl 4-bromo-3-nitrobenzoate

Database IDs

• CAS Number: 168473-87-8
• MDL Number: MFCD09972120
• PubChem SID: 180678761
• PubChem CID: 458966

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.0422676
• LogD (pH = 7.4): 3.0422676
• Log P: 3.0422676
• Molar Refractivity: 56.7752 cm^3
• Polarizability: 21.531233 Å^3
• Polar Surface Area: 69.44 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%