3-(2,5-dimethylphenoxy)propanoic acid

• ChemBase ID: 228306
• Molecular Formular: C11H14O3
• Molecular Mass: 194.22706
• Monoisotopic Mass: 194.09429431
• SMILES: C(=O)(CCOc1c(ccc(c1)C)C)O
• Canonical SMILES: Cc1ccc(cc1OCCC(=O)O)C
• InChI: InChI=1S/C11H14O3/c1-8-3-4-9(2)10(7-8)14-6-5-11(12)13/h3-4,7H,5-6H2,1-2H3,(H,12,13)
• InChIKey: KDGFRUATQLBSHZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2,5-dimethylphenoxy)propanoic acid
• IUPAC Traditional name: 3-(2,5-dimethylphenoxy)propanoic acid
• Synonyms: 3-(2,5-Dimethyl-phenoxy)-propionic acid

Database IDs

• CAS Number: 4673-48-7
• MDL Number: MFCD03147282
• PubChem SID: 164284216
• PubChem CID: 348581

CALCULATED PROPERTIES

• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 4.4975004
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.5150365
• LogD (pH = 7.4): -0.25358817
• Log P: 2.5574133
• Molar Refractivity: 53.3876 cm^3
• Polarizability: 20.576578 Å^3
• Polar Surface Area: 46.53 Å^2

PROPERTIES

Physical Property

• Melting Point: 118 - 119°C
• Hydrophobicity(logP): 2.608

Product Information

• Purity: 95%