2,4-dimethyl-5-nitrobenzoic acid

• ChemBase ID: 289048
• Molecular Formular: C9H9NO4
• Molecular Mass: 195.17206
• Monoisotopic Mass: 195.05315777
• SMILES: O=C(O)c1cc([N+](=O)[O-])c(C)cc1C
• Canonical SMILES: [O-][N+](=O)c1cc(C(=O)O)c(cc1C)C
• InChI: InChI=1S/C9H9NO4/c1-5-3-6(2)8(10(13)14)4-7(5)9(11)12/h3-4H,1-2H3,(H,11,12)
• InChIKey: OVWSQNZKIRGLMK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,4-dimethyl-5-nitrobenzoic acid
• IUPAC Traditional name: 2,4-dimethyl-5-nitrobenzoic acid
• Synonyms: 2,4-Dimethyl-5-nitrobenzoic acid

Database IDs

• CAS Number: 220504-75-6
• MDL Number: MFCD01463419
• PubChem SID: 180674579
• PubChem CID: 601141

CALCULATED PROPERTIES

• Acid pKa: 3.625803
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.72719556
• LogD (pH = 7.4): -0.7362046
• Log P: 2.5976558
• Molar Refractivity: 49.7171 cm^3
• Polarizability: 18.145657 Å^3
• Polar Surface Area: 80.44 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 97%