methyl 2-(2-methylphenyl)-2-oxoacetate

• ChemBase ID: 53013
• Molecular Formular: C10H10O3
• Molecular Mass: 178.1846
• Monoisotopic Mass: 178.06299418
• SMILES: c1ccc(c(c1)C(=O)C(=O)OC)C
• Canonical SMILES: COC(=O)C(=O)c1ccccc1C
• InChI: InChI=1S/C10H10O3/c1-7-5-3-4-6-8(7)9(11)10(12)13-2/h3-6H,1-2H3
• InChIKey: QMJRGFDWGOXABE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-(2-methylphenyl)-2-oxoacetate
• IUPAC Traditional name: methyl 2-(2-methylphenyl)-2-oxoacetate
• Synonyms: Methyl 2-oxo-2-o-tolylacetate

Database IDs

• CAS Number: 34966-54-6
• MDL Number: MFCD00966053
• PubChem SID: 162057776
• PubChem CID: 3768392

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.3831363
• LogD (pH = 7.4): 2.3831363
• Log P: 2.3831363
• Molar Refractivity: 48.066 cm^3
• Polarizability: 18.438015 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%