2-(3,4-dimethylphenyl)acetic acid

• ChemBase ID: 19264
• Molecular Formular: C10H12O2
• Molecular Mass: 164.20108
• Monoisotopic Mass: 164.08372962
• SMILES: c1(cc(CC(=O)O)ccc1C)C
• Canonical SMILES: OC(=O)Cc1ccc(c(c1)C)C
• InChI: InChI=1S/C10H12O2/c1-7-3-4-9(5-8(7)2)6-10(11)12/h3-5H,6H2,1-2H3,(H,11,12)
• InChIKey: OTTPBKINJOYJGW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3,4-dimethylphenyl)acetic acid
• IUPAC Traditional name: (3,4-dimethylphenyl)acetic acid
• Synonyms: (3,4-dimethylphenyl)acetic acid; (3,4-Dimethyl-phenyl)-acetic acid

Database IDs

• CAS Number: 17283-16-8
• MDL Number: MFCD02664684
• PubChem SID: 160982571
• PubChem CID: 296013

CALCULATED PROPERTIES

• Acid pKa: 4.806189
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.8646142
• LogD (pH = 7.4): 0.090573095
• Log P: 2.637837
• Molar Refractivity: 47.448 cm^3
• Polarizability: 18.044813 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 96 - 98°C
• Hydrophobicity(logP): 2.362

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%