2-(2,6-dimethylphenyl)acetic acid

• ChemBase ID: 240100
• Molecular Formular: C10H12O2
• Molecular Mass: 164.20108
• Monoisotopic Mass: 164.08372962
• SMILES: c1(CC(=O)O)c(cccc1C)C
• Canonical SMILES: OC(=O)Cc1c(C)cccc1C
• InChI: InChI=1S/C10H12O2/c1-7-4-3-5-8(2)9(7)6-10(11)12/h3-5H,6H2,1-2H3,(H,11,12)
• InChIKey: MMEXIIGRXCODNK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2,6-dimethylphenyl)acetic acid
• IUPAC Traditional name: (2,6-dimethylphenyl)acetic acid
• Synonyms: 2-(2,6-dimethylphenyl)acetic acid

Database IDs

• MDL Number: MFCD06208111
• PubChem SID: 164296010
• PubChem CID: 19840115

CALCULATED PROPERTIES

• Acid pKa: 4.8144903
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.8714951
• LogD (pH = 7.4): 0.0979979
• Log P: 2.637837
• Molar Refractivity: 47.448 cm^3
• Polarizability: 18.045305 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 117 - 119°C
• Hydrophobicity(logP): 2.312

Product Information

• Purity: 95%