2-(2-methylphenyl)butanedioic acid

• ChemBase ID: 798029
• Molecular Formular: C11H12O4
• Molecular Mass: 208.21058
• Monoisotopic Mass: 208.07355886
• SMILES: OC(=O)C(CC(=O)O)c1c(cccc1)C
• Canonical SMILES: OC(=O)CC(c1ccccc1C)C(=O)O
• InChI: InChI=1S/C11H12O4/c1-7-4-2-3-5-8(7)9(11(14)15)6-10(12)13/h2-5,9H,6H2,1H3,(H,12,13)(H,14,15)
• InChIKey: OXRKFXXTOLGIMG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-methylphenyl)butanedioic acid
• IUPAC Traditional name: 2-(2-methylphenyl)butanedioic acid
• Synonyms: 2-o-Tolyl-succinic acid

Database IDs

• CAS Number: 91143-76-9

CALCULATED PROPERTIES

• Acid pKa: 4.198463
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.29969287
• LogD (pH = 7.4): -2.8588674
• Log P: 1.7917286
• Molar Refractivity: 53.2477 cm^3
• Polarizability: 20.530283 Å^3
• Polar Surface Area: 74.6 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%