2-oxo-2-(2,4,6-trimethylphenyl)acetic acid

• ChemBase ID: 302317
• Molecular Formular: C11H12O3
• Molecular Mass: 192.21118
• Monoisotopic Mass: 192.07864424
• SMILES: Cc1cc(c(c(c1)C)C(=O)C(=O)O)C
• Canonical SMILES: Cc1cc(C)c(c(c1)C)C(=O)C(=O)O
• InChI: InChI=1S/C11H12O3/c1-6-4-7(2)9(8(3)5-6)10(12)11(13)14/h4-5H,1-3H3,(H,13,14)
• InChIKey: IRSQOXNQMAUSTG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-oxo-2-(2,4,6-trimethylphenyl)acetic acid
• IUPAC Traditional name: oxo(2,4,6-trimethylphenyl)acetic acid
• Synonyms: 2,4,6-Trimethylbenzoylformic acid; 2,4,6-Trimethylphenylglyoxylic acid; Mesitylglyoxylic acid; 2,4,6-三甲苯基乙醛酸

Database IDs

• CAS Number: 3112-46-7
• MDL Number: MFCD00151834
• Beilstein Number: 2693334

CALCULATED PROPERTIES

• Acid pKa: 3.2366638
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.7878958
• LogD (pH = 7.4): -0.40802854
• Log P: 3.0307517
• Molar Refractivity: 53.3793 cm^3
• Polarizability: 19.876528 Å^3
• Polar Surface Area: 54.37 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 118-123°C

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 99%