2-(4-acetylphenoxy)propanoic acid

• ChemBase ID: 234374
• Molecular Formular: C11H12O4
• Molecular Mass: 208.21058
• Monoisotopic Mass: 208.07355886
• SMILES: C(=O)(C(Oc1ccc(C(=O)C)cc1)C)O
• Canonical SMILES: CC(C(=O)O)Oc1ccc(cc1)C(=O)C
• InChI: InChI=1S/C11H12O4/c1-7(12)9-3-5-10(6-4-9)15-8(2)11(13)14/h3-6,8H,1-2H3,(H,13,14)
• InChIKey: LMBHCEXLVUOTAV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-acetylphenoxy)propanoic acid
• IUPAC Traditional name: 2-(4-acetylphenoxy)propanoic acid
• Synonyms: 2-(4-acetylphenoxy)propanoic acid

Database IDs

• CAS Number: 91143-71-4
• MDL Number: MFCD06356477
• PubChem SID: 164290284
• PubChem CID: 5160649

CALCULATED PROPERTIES

• Acid pKa: 3.395106
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.6722834
• LogD (pH = 7.4): -1.9841778
• Log P: 1.4199697
• Molar Refractivity: 53.5025 cm^3
• Polarizability: 20.81246 Å^3
• Polar Surface Area: 63.6 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 158 - 161°C
• Hydrophobicity(logP): 1.618

Product Information

• Purity: 95%