methyl 4-bromo-3-fluoro-5-nitrobenzoate

• ChemBase ID: 278309
• Molecular Formular: C8H5BrFNO4
• Molecular Mass: 278.0320032
• Monoisotopic Mass: 276.93859787
• SMILES: c1([N+](=O)[O-])c(c(cc(c1)C(=O)OC)F)Br
• Canonical SMILES: COC(=O)c1cc(F)c(c(c1)[N+](=O)[O-])Br
• InChI: InChI=1S/C8H5BrFNO4/c1-15-8(12)4-2-5(10)7(9)6(3-4)11(13)14/h2-3H,1H3
• InChIKey: NPVDQVCPFQKPQX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-bromo-3-fluoro-5-nitrobenzoate
• IUPAC Traditional name: methyl 4-bromo-3-fluoro-5-nitrobenzoate
• Synonyms: methyl 4-bromo-3-fluoro-5-nitrobenzoate

Database IDs

• MDL Number: MFCD16084853
• PubChem SID: 164334219
• PubChem CID: 54594850

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.8281615
• LogD (pH = 7.4): 2.8281615
• Log P: 2.8281615
• Molar Refractivity: 53.2472 cm^3
• Polarizability: 19.6618 Å^3
• Polar Surface Area: 72.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 66 - 68°C
• Hydrophobicity(logP): 2.66

Product Information

• Purity: 95%