methyl 2-bromo-4-nitrobenzoate

• ChemBase ID: 78322
• Molecular Formular: C8H6BrNO4
• Molecular Mass: 260.04154
• Monoisotopic Mass: 258.94801968
• SMILES: O=C(c1c(cc(cc1)[N+](=O)[O-])Br)OC
• Canonical SMILES: COC(=O)c1ccc(cc1Br)[N+](=O)[O-]
• InChI: InChI=1S/C8H6BrNO4/c1-14-8(11)6-3-2-5(10(12)13)4-7(6)9/h2-4H,1H3
• InChIKey: XYMZAFDNPJLOTP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-bromo-4-nitrobenzoate
• IUPAC Traditional name: methyl 2-bromo-4-nitrobenzoate
• Synonyms: 3-Bromo-4-(methoxycarbonyl)nitrobenzene; Methyl 2-bromo-4-nitrobenzoate

Database IDs

• CAS Number: 100959-22-6
• PubChem SID: 162043091
• PubChem CID: 15833211

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: 19.73924 Å^3
• Polar Surface Area: 72.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant