3,4-dimethyl-2-nitrobenzoic acid

• ChemBase ID: 798063
• Molecular Formular: C9H9NO4
• Molecular Mass: 195.17206
• Monoisotopic Mass: 195.05315777
• SMILES: c1(C(=O)O)c(c(c(cc1)C)C)[N+](=O)[O-]
• Canonical SMILES: [O-][N+](=O)c1c(ccc(c1C)C)C(=O)O
• InChI: InChI=1S/C9H9NO4/c1-5-3-4-7(9(11)12)8(6(5)2)10(13)14/h3-4H,1-2H3,(H,11,12)
• InChIKey: RDUGYWJPQZJVFA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,4-dimethyl-2-nitrobenzoic acid
• IUPAC Traditional name: 3,4-dimethyl-2-nitrobenzoic acid
• Synonyms: 3,4-Dimethyl-2-nitro-benzoic acid

Database IDs

• CAS Number: 4315-13-3

CALCULATED PROPERTIES

• Acid pKa: 1.8973246
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.6659535
• LogD (pH = 7.4): -0.9272184
• Log P: 2.5976558
• Molar Refractivity: 49.7171 cm^3
• Polarizability: 18.148468 Å^3
• Polar Surface Area: 80.44 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%