methyl 2-bromo-3-nitrobenzoate

• ChemBase ID: 286909
• Molecular Formular: C8H6BrNO4
• Molecular Mass: 260.04154
• Monoisotopic Mass: 258.94801968
• SMILES: O=C(OC)c1cccc([N+](=O)[O-])c1Br
• Canonical SMILES: COC(=O)c1cccc(c1Br)[N+](=O)[O-]
• InChI: InChI=1S/C8H6BrNO4/c1-14-8(11)5-3-2-4-6(7(5)9)10(12)13/h2-4H,1H3
• InChIKey: YUWPKYJCYRFBJT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-bromo-3-nitrobenzoate
• IUPAC Traditional name: methyl 2-bromo-3-nitrobenzoate
• Synonyms: Methyl 2-bromo-3-nitrobenzoate; 2-Bromo-3-nitro-benzoic acid methyl ester

Database IDs

• CAS Number: 5337-09-7; 5337/9/7
• MDL Number: MFCD00087891
• PubChem SID: 180672440
• PubChem CID: 79263

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: 52.0266 cm^3
• Polarizability: 19.745127 Å^3
• Polar Surface Area: 69.44 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 96%; 98%