methyl 4-bromo-2-nitrobenzoate

• ChemBase ID: 294567
• Molecular Formular: C8H6BrNO4
• Molecular Mass: 260.04154
• Monoisotopic Mass: 258.94801968
• SMILES: O=C(OC)c1ccc(Br)cc1[N+](=O)[O-]
• Canonical SMILES: COC(=O)c1ccc(cc1[N+](=O)[O-])Br
• InChI: InChI=1S/C8H6BrNO4/c1-14-8(11)6-3-2-5(9)4-7(6)10(12)13/h2-4H,1H3
• InChIKey: YTWDMAAPIWOIFZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-bromo-2-nitrobenzoate
• IUPAC Traditional name: methyl 4-bromo-2-nitrobenzoate
• Synonyms: Methyl 4-bromo-2-nitrobenzoate

Database IDs

• CAS Number: 158580-57-5
• MDL Number: MFCD10699645
• PubChem SID: 180680098
• PubChem CID: 18350461

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: 19.739655 Å^3
• Polar Surface Area: 69.44 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%