2-(4-acetyl-2-methoxyphenoxy)acetic acid

• ChemBase ID: 232094
• Molecular Formular: C11H12O5
• Molecular Mass: 224.20998
• Monoisotopic Mass: 224.06847348
• SMILES: c1(cc(c(OCC(=O)O)cc1)OC)C(=O)C
• Canonical SMILES: COc1cc(ccc1OCC(=O)O)C(=O)C
• InChI: InChI=1S/C11H12O5/c1-7(12)8-3-4-9(10(5-8)15-2)16-6-11(13)14/h3-5H,6H2,1-2H3,(H,13,14)
• InChIKey: WVXLLHWEQSZBLW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-acetyl-2-methoxyphenoxy)acetic acid
• IUPAC Traditional name: 4-acetyl-2-methoxyphenoxyacetic acid
• Synonyms: (4-Acetyl-2-methoxy-phenoxy)-acetic acid

Database IDs

• CAS Number: 68461-48-3
• MDL Number: MFCD01318192
• PubChem SID: 164288004
• PubChem CID: 717524

CALCULATED PROPERTIES

• Acid pKa: 3.173298
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.6088014
• LogD (pH = 7.4): -2.7564883
• Log P: 0.69353414
• Molar Refractivity: 55.4718 cm^3
• Polarizability: 21.53657 Å^3
• Polar Surface Area: 72.83 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 165 - 167°C
• Hydrophobicity(logP): 0.767

Product Information

• Purity: 95%