3-(2,5-dimethylphenyl)propanoic acid

• ChemBase ID: 52408
• Molecular Formular: C11H14O2
• Molecular Mass: 178.22766
• Monoisotopic Mass: 178.09937969
• SMILES: C(=O)(CCc1c(ccc(c1)C)C)O
• Canonical SMILES: Cc1ccc(cc1CCC(=O)O)C
• InChI: InChI=1S/C11H14O2/c1-8-3-4-9(2)10(7-8)5-6-11(12)13/h3-4,7H,5-6H2,1-2H3,(H,12,13)
• InChIKey: YJUKGBIRIXQUJY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2,5-dimethylphenyl)propanoic acid
• IUPAC Traditional name: 3-(2,5-dimethylphenyl)propanoic acid
• Synonyms: 3-(2,5-Dimethylphenyl)propionic acid

Database IDs

• CAS Number: 25173-75-5
• MDL Number: MFCD06823972
• PubChem SID: 162057171
• PubChem CID: 13308730

CALCULATED PROPERTIES

• Acid pKa: 4.9455876
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.421586
• LogD (pH = 7.4): 0.6615515
• Log P: 3.0824056
• Molar Refractivity: 52.049 cm^3
• Polarizability: 19.887493 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 44-46°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 98%