2-(4-methoxyphenoxy)-2-methylpropanoic acid

• ChemBase ID: 19253
• Molecular Formular: C11H14O4
• Molecular Mass: 210.22646
• Monoisotopic Mass: 210.08920893
• SMILES: C(C(=O)O)(Oc1ccc(cc1)OC)(C)C
• Canonical SMILES: COc1ccc(cc1)OC(C(=O)O)(C)C
• InChI: InChI=1S/C11H14O4/c1-11(2,10(12)13)15-9-6-4-8(14-3)5-7-9/h4-7H,1-3H3,(H,12,13)
• InChIKey: TYXBNNMNAWNFHW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-methoxyphenoxy)-2-methylpropanoic acid
• IUPAC Traditional name: 2-(4-methoxyphenoxy)-2-methylpropanoic acid
• Synonyms: 2-(4-methoxyphenoxy)-2-methylpropanoic acid; 2-(4-Methoxy-phenoxy)-2-methyl-propionic acid

Database IDs

• CAS Number: 17509-54-5
• MDL Number: MFCD03422284
• PubChem SID: 160982560
• PubChem CID: 176933

CALCULATED PROPERTIES

• Acid pKa: 3.542673
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.18680337
• LogD (pH = 7.4): -1.2247802
• Log P: 2.1374168
• Molar Refractivity: 54.2762 cm^3
• Polarizability: 21.42776 Å^3
• Polar Surface Area: 55.76 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false