5-bromo-2-methyl-3-nitrobenzoic acid

• ChemBase ID: 69906
• Molecular Formular: C8H6BrNO4
• Molecular Mass: 260.04154
• Monoisotopic Mass: 258.94801968
• SMILES: C(=O)(c1c(c(cc(c1)Br)[N+](=O)[O-])C)O
• Canonical SMILES: Brc1cc([N+](=O)[O-])c(c(c1)C(=O)O)C
• InChI: InChI=1S/C8H6BrNO4/c1-4-6(8(11)12)2-5(9)3-7(4)10(13)14/h2-3H,1H3,(H,11,12)
• InChIKey: DXUUJILVHXQDCV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-2-methyl-3-nitrobenzoic acid
• IUPAC Traditional name: 5-bromo-2-methyl-3-nitrobenzoic acid
• Synonyms: 5-Bromo-2-methyl-3-nitrobenzoic acid

Database IDs

• CAS Number: 107650-20-4
• MDL Number: MFCD07357316
• PubChem SID: 162035631
• PubChem CID: 13770008

CALCULATED PROPERTIES

• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• Acid pKa: 3.2794993
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.65069485
• LogD (pH = 7.4): -0.57737565
• Log P: 2.8529868
• Molar Refractivity: 52.2987 cm^3
• Polarizability: 19.453568 Å^3
• Polar Surface Area: 80.44 Å^2

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%