2-(3-methoxyphenoxy)-2-methylpropanoic acid

• ChemBase ID: 25733
• Molecular Formular: C11H14O4
• Molecular Mass: 210.22646
• Monoisotopic Mass: 210.08920893
• SMILES: C(C(=O)O)(Oc1cc(OC)ccc1)(C)C
• Canonical SMILES: COc1cccc(c1)OC(C(=O)O)(C)C
• InChI: InChI=1S/C11H14O4/c1-11(2,10(12)13)15-9-6-4-5-8(7-9)14-3/h4-7H,1-3H3,(H,12,13)
• InChIKey: QJUAQHVOCKJYLS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-methoxyphenoxy)-2-methylpropanoic acid
• IUPAC Traditional name: 2-(3-methoxyphenoxy)-2-methylpropanoic acid
• Synonyms: 2-(3-Methoxyphenoxy)-2-methylpropanoic acid

Database IDs

• CAS Number: 140239-94-7
• MDL Number: MFCD03422283
• PubChem SID: 160989040
• PubChem CID: 3781663

CALCULATED PROPERTIES

• Acid pKa: 3.5540242
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.19773673
• LogD (pH = 7.4): -1.2211199
• Log P: 2.1374168
• Molar Refractivity: 54.2762 cm^3
• Polarizability: 21.428646 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