2-(4-ethoxyphenoxy)propanoic acid

• ChemBase ID: 17829
• Molecular Formular: C11H14O4
• Molecular Mass: 210.22646
• Monoisotopic Mass: 210.08920893
• SMILES: c1(ccc(cc1)OCC)OC(C(=O)O)C
• Canonical SMILES: CCOc1ccc(cc1)OC(C(=O)O)C
• InChI: InChI=1S/C11H14O4/c1-3-14-9-4-6-10(7-5-9)15-8(2)11(12)13/h4-8H,3H2,1-2H3,(H,12,13)
• InChIKey: VNQCEHOLSJDEMQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-ethoxyphenoxy)propanoic acid
• IUPAC Traditional name: 2-(4-ethoxyphenoxy)propanoic acid
• Synonyms: 2-(4-Ethoxy-phenoxy)-propionic acid; 2-(4-ethoxyphenoxy)propanoic acid

Database IDs

• CAS Number: 99761-32-7
• MDL Number: MFCD03419317
• PubChem SID: 160981136
• PubChem CID: 3807601

CALCULATED PROPERTIES

• Acid pKa: 3.356928
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.067242935
• LogD (pH = 7.4): -1.351947
• Log P: 2.0614588
• Molar Refractivity: 54.3115 cm^3
• Polarizability: 21.427761 Å^3
• Polar Surface Area: 55.76 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.277

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%