2-(bromomethyl)-5-nitrobenzoic acid

• ChemBase ID: 244031
• Molecular Formular: C8H6BrNO4
• Molecular Mass: 260.04154
• Monoisotopic Mass: 258.94801968
• SMILES: [N+](=O)(c1cc(C(=O)O)c(cc1)CBr)[O-]
• Canonical SMILES: BrCc1ccc(cc1C(=O)O)[N+](=O)[O-]
• InChI: InChI=1S/C8H6BrNO4/c9-4-5-1-2-6(10(13)14)3-7(5)8(11)12/h1-3H,4H2,(H,11,12)
• InChIKey: VJQUJFBMLKJQIY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(bromomethyl)-5-nitrobenzoic acid
• IUPAC Traditional name: 2-(bromomethyl)-5-nitrobenzoic acid
• Synonyms: 2-(bromomethyl)-5-nitrobenzoic acid

Database IDs

• MDL Number: MFCD22053120
• PubChem SID: 164299941
• PubChem CID: 21752247

CALCULATED PROPERTIES

• Acid pKa: 3.4492576
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.30314967
• LogD (pH = 7.4): -1.0463781
• Log P: 2.3435502
• Molar Refractivity: 53.4893 cm^3
• Polarizability: 19.430025 Å^3
• Polar Surface Area: 83.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.32

Product Information

• Purity: 95%