3-bromo-4-methyl-5-nitrobenzoic acid

• ChemBase ID: 242785
• Molecular Formular: C8H6BrNO4
• Molecular Mass: 260.04154
• Monoisotopic Mass: 258.94801968
• SMILES: [N+](=O)(c1c(c(cc(c1)C(=O)O)Br)C)[O-]
• Canonical SMILES: [O-][N+](=O)c1cc(cc(c1C)Br)C(=O)O
• InChI: InChI=1S/C8H6BrNO4/c1-4-6(9)2-5(8(11)12)3-7(4)10(13)14/h2-3H,1H3,(H,11,12)
• InChIKey: JEOLKHVBUQVYCK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-bromo-4-methyl-5-nitrobenzoic acid
• IUPAC Traditional name: 3-bromo-4-methyl-5-nitrobenzoic acid
• Synonyms: 3-bromo-4-methyl-5-nitrobenzoic acid

Database IDs

• MDL Number: MFCD02041260
• PubChem SID: 164298695
• PubChem CID: 3904035

CALCULATED PROPERTIES

• Acid pKa: 3.8030894
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.1537752
• LogD (pH = 7.4): -0.40797415
• Log P: 2.8529868
• Molar Refractivity: 53.3029 cm^3
• Polarizability: 19.453915 Å^3
• Polar Surface Area: 83.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 183 - 185°C
• Hydrophobicity(logP): 3.154

Product Information

• Purity: 95%