3-(3,4-dimethylphenyl)propanoic acid

• ChemBase ID: 10618
• Molecular Formular: C11H14O2
• Molecular Mass: 178.22766
• Monoisotopic Mass: 178.09937969
• SMILES: c1c(c(cc(c1)CCC(=O)O)C)C
• Canonical SMILES: OC(=O)CCc1ccc(c(c1)C)C
• InChI: InChI=1S/C11H14O2/c1-8-3-4-10(7-9(8)2)5-6-11(12)13/h3-4,7H,5-6H2,1-2H3,(H,12,13)
• InChIKey: FHEOAGCWJWUKJJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3,4-dimethylphenyl)propanoic acid
• IUPAC Traditional name: 3-(3,4-dimethylphenyl)propanoic acid
• Synonyms: 3-(3,4-Dimethylphenyl)propionic acid; 3-(3,4-Dimethylphenyl)propionic acid; 3-(3,4-二甲基苯基)丙酸

Database IDs

• CAS Number: 25173-76-6
• MDL Number: MFCD03425686
• PubChem SID: 160973925
• PubChem CID: 3870218

CALCULATED PROPERTIES

• Acid pKa: 4.947071
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.4227438
• LogD (pH = 7.4): 0.66291463
• Log P: 3.0824056
• Molar Refractivity: 52.049 cm^3
• Polarizability: 19.887587 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 80-82°C; 80-82°C

Safety Information

• Storage Warning: IRRITANT
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: false; 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: 96%; 98%