2-(4-ethoxyphenoxy)-2-methylpropanoic acid

• ChemBase ID: 249620
• Molecular Formular: C12H16O4
• Molecular Mass: 224.25304
• Monoisotopic Mass: 224.10485899
• SMILES: C(C(=O)O)(Oc1ccc(cc1)OCC)(C)C
• Canonical SMILES: CCOc1ccc(cc1)OC(C(=O)O)(C)C
• InChI: InChI=1S/C12H16O4/c1-4-15-9-5-7-10(8-6-9)16-12(2,3)11(13)14/h5-8H,4H2,1-3H3,(H,13,14)
• InChIKey: VMDXPDNFJCQRSN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-ethoxyphenoxy)-2-methylpropanoic acid
• IUPAC Traditional name: 2-(4-ethoxyphenoxy)-2-methylpropanoic acid
• Synonyms: 2-(4-ethoxyphenoxy)-2-methylpropanoic acid

Database IDs

• CAS Number: 154548-95-5
• MDL Number: MFCD07310142
• PubChem SID: 164305530
• PubChem CID: 4962539

CALCULATED PROPERTIES

• Acid pKa: 3.4204733
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.42624095
• LogD (pH = 7.4): -0.90342444
• Log P: 2.4942248
• Molar Refractivity: 59.0248 cm^3
• Polarizability: 23.260778 Å^3
• Polar Surface Area: 55.76 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 67 - 68°C
• Hydrophobicity(logP): 3.026

Product Information

• Purity: 95%