2-(4-ethylphenoxy)propanoic acid

• ChemBase ID: 21743
• Molecular Formular: C11H14O3
• Molecular Mass: 194.22706
• Monoisotopic Mass: 194.09429431
• SMILES: C(=O)(C(Oc1ccc(cc1)CC)C)O
• Canonical SMILES: CCc1ccc(cc1)OC(C(=O)O)C
• InChI: InChI=1S/C11H14O3/c1-3-9-4-6-10(7-5-9)14-8(2)11(12)13/h4-8H,3H2,1-2H3,(H,12,13)
• InChIKey: OSZYRPFCAFFXIF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-ethylphenoxy)propanoic acid
• IUPAC Traditional name: 2-(4-ethylphenoxy)propanoic acid
• Synonyms: 2-(4-Ethylphenoxy)propanoic acid

Database IDs

• CAS Number: 99761-31-6
• MDL Number: MFCD03422221
• PubChem SID: 160985050
• PubChem CID: 3832567

CALCULATED PROPERTIES

• Acid pKa: 3.9943166
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.3053732
• LogD (pH = 7.4): -0.34200862
• Log P: 2.8203123
• Molar Refractivity: 52.7419 cm^3
• Polarizability: 20.649647 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.687

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%