2-(2-phenoxyethoxy)propanoic acid

• ChemBase ID: 247807
• Molecular Formular: C11H14O4
• Molecular Mass: 210.22646
• Monoisotopic Mass: 210.08920893
• SMILES: C(=O)(C(OCCOc1ccccc1)C)O
• Canonical SMILES: CC(C(=O)O)OCCOc1ccccc1
• InChI: InChI=1S/C11H14O4/c1-9(11(12)13)14-7-8-15-10-5-3-2-4-6-10/h2-6,9H,7-8H2,1H3,(H,12,13)
• InChIKey: VYMWHOXHPAMUTR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-phenoxyethoxy)propanoic acid
• IUPAC Traditional name: 2-(2-phenoxyethoxy)propanoic acid
• Synonyms: 2-(2-phenoxyethoxy)propanoic acid

Database IDs

• MDL Number: MFCD09939916
• PubChem SID: 164303717
• PubChem CID: 24700883

CALCULATED PROPERTIES

• Acid pKa: 3.745452
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.06045429
• LogD (pH = 7.4): -1.4712399
• Log P: 1.8153466
• Molar Refractivity: 54.1432 cm^3
• Polarizability: 21.445332 Å^3
• Polar Surface Area: 55.76 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.917

Product Information

• Purity: 95%