2-(2,3-dimethylphenyl)acetic acid

• ChemBase ID: 287128
• Molecular Formular: C10H12O2
• Molecular Mass: 164.20108
• Monoisotopic Mass: 164.08372962
• SMILES: O=C(O)Cc1cccc(C)c1C
• Canonical SMILES: Cc1c(CC(=O)O)cccc1C
• InChI: InChI=1S/C10H12O2/c1-7-4-3-5-9(8(7)2)6-10(11)12/h3-5H,6H2,1-2H3,(H,11,12)
• InChIKey: AMPNBNGNPLXMOP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2,3-dimethylphenyl)acetic acid
• IUPAC Traditional name: (2,3-dimethylphenyl)acetic acid
• Synonyms: 2-(2,3-Dimethylphenyl)acetic acid

Database IDs

• CAS Number: 30981-98-7
• PubChem SID: 180672659
• PubChem CID: 20572731

CALCULATED PROPERTIES

• Acid pKa: 4.809684
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.8675135
• LogD (pH = 7.4): 0.093697
• Log P: 2.637837
• Molar Refractivity: 47.448 cm^3
• Polarizability: 18.045023 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%