2-(2,4-dimethylphenyl)acetic acid

• ChemBase ID: 118258
• Molecular Formular: C10H12O2
• Molecular Mass: 164.20108
• Monoisotopic Mass: 164.08372962
• SMILES: c1(c(cc(cc1)C)C)CC(=O)O
• Canonical SMILES: OC(=O)Cc1ccc(cc1C)C
• InChI: InChI=1S/C10H12O2/c1-7-3-4-9(6-10(11)12)8(2)5-7/h3-5H,6H2,1-2H3,(H,11,12)
• InChIKey: MWBXCWLRASBZFB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2,4-dimethylphenyl)acetic acid
• IUPAC Traditional name: (2,4-dimethylphenyl)acetic acid
• Synonyms: 2-(2,4-Dimethylphenyl)acetic acid; (2,4-Xylyl)acetic acid; 2,4-Dimethylphenylacetic acid; (2,4-dimethylphenyl)acetic acid; 2,4-二甲基苯乙酸

Database IDs

• CAS Number: 6331-04-0
• MDL Number: MFCD02664685; MFCD00014369
• PubChem SID: 162099223
• PubChem CID: 138729

CALCULATED PROPERTIES

• Acid pKa: 4.810875
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.8685008
• LogD (pH = 7.4): 0.09476221
• Log P: 2.637837
• Molar Refractivity: 47.448 cm^3
• Polarizability: 18.04509 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.302

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: 95+%; 98%