methyl 3-bromo-5-nitrobenzoate

• ChemBase ID: 89694
• Molecular Formular: C8H6BrNO4
• Molecular Mass: 260.04154
• Monoisotopic Mass: 258.94801968
• SMILES: Brc1cc(cc(c1)C(=O)OC)[N+](=O)[O-]
• Canonical SMILES: COC(=O)c1cc(Br)cc(c1)[N+](=O)[O-]
• InChI: InChI=1S/C8H6BrNO4/c1-14-8(11)5-2-6(9)4-7(3-5)10(12)13/h2-4H,1H3
• InChIKey: DDJCZBFPZLYREP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-bromo-5-nitrobenzoate
• IUPAC Traditional name: methyl 3-bromo-5-nitrobenzoate
• Synonyms: Methyl 3-bromo-5-nitrobenzoate 98%

Database IDs

• CAS Number: 6307-87-5
• MDL Number: MFCD09258759
• PubChem SID: 162076557
• PubChem CID: 239341

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.6854596
• LogD (pH = 7.4): 2.6854596
• Log P: 2.6854596
• Molar Refractivity: 53.0308 cm^3
• Polarizability: 19.736206 Å^3
• Polar Surface Area: 72.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant