methyl 4-bromo-3-nitrobenzoate

• ChemBase ID: 52901
• Molecular Formular: C8H6BrNO4
• Molecular Mass: 260.04154
• Monoisotopic Mass: 258.94801968
• SMILES: c1c(cc(c(c1)Br)[N+](=O)[O-])C(=O)OC
• Canonical SMILES: COC(=O)c1ccc(c(c1)[N+](=O)[O-])Br
• InChI: InChI=1S/C8H6BrNO4/c1-14-8(11)5-2-3-6(9)7(4-5)10(12)13/h2-4H,1H3
• InChIKey: BNNDHGPPQZVKMX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-bromo-3-nitrobenzoate
• IUPAC Traditional name: methyl 4-bromo-3-nitrobenzoate
• Synonyms: Methyl 4-bromo-3-nitrobenzoate; 2-Bromo-5-(methoxycarbonyl)nitrobenzene

Database IDs

• CAS Number: 2363-16-8
• MDL Number: MFCD00553089
• PubChem SID: 162057664
• PubChem CID: 2736829

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: 19.742226 Å^3
• Polar Surface Area: 69.44 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 96-98°C

Safety Information

• Storage Warning: IRRITANT; Irritant/Keep Cold
• TSCA Listed: false

Product Information

• Purity: 95+%