2-(2,5-dimethylphenoxy)propanoic acid

• ChemBase ID: 21728
• Molecular Formular: C11H14O3
• Molecular Mass: 194.22706
• Monoisotopic Mass: 194.09429431
• SMILES: c1(OC(C(=O)O)C)c(ccc(c1)C)C
• Canonical SMILES: OC(=O)C(Oc1cc(C)ccc1C)C
• InChI: InChI=1S/C11H14O3/c1-7-4-5-8(2)10(6-7)14-9(3)11(12)13/h4-6,9H,1-3H3,(H,12,13)
• InChIKey: MJJBTCMCULRVQR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2,5-dimethylphenoxy)propanoic acid
• IUPAC Traditional name: 2-(2,5-dimethylphenoxy)propanoic acid
• Synonyms: 2-(2,5-Dimethylphenoxy)propanoic acid

Database IDs

• CAS Number: 18996-04-8
• MDL Number: MFCD03419316
• PubChem SID: 160985035
• PubChem CID: 4207848

CALCULATED PROPERTIES

• Acid pKa: 4.0612025
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.4383467
• LogD (pH = 7.4): -0.23375587
• Log P: 2.889165
• Molar Refractivity: 53.1821 cm^3
• Polarizability: 20.575975 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false