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

• ChemBase ID: 25732
• Molecular Formular: C11H14O4
• Molecular Mass: 210.22646
• Monoisotopic Mass: 210.08920893
• SMILES: C(C(=O)O)(Oc1c(OC)cccc1)(C)C
• Canonical SMILES: COc1ccccc1OC(C(=O)O)(C)C
• InChI: InChI=1S/C11H14O4/c1-11(2,10(12)13)15-9-7-5-4-6-8(9)14-3/h4-7H,1-3H3,(H,12,13)
• InChIKey: JRPWOMJYKLHXSA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-methoxyphenoxy)-2-methylpropanoic acid
• IUPAC Traditional name: 2-(2-methoxyphenoxy)-2-methylpropanoic acid
• Synonyms: 2-(2-Methoxyphenoxy)-2-methylpropanoic acid

Database IDs

• CAS Number: 53498-60-5
• MDL Number: MFCD00995567
• PubChem SID: 160989039
• PubChem CID: 1531700

CALCULATED PROPERTIES

• Acid pKa: 3.572963
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.21598713
• LogD (pH = 7.4): -1.2148677
• Log P: 2.1374168
• Molar Refractivity: 54.2762 cm^3
• Polarizability: 21.430124 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