2-(3-acetylphenoxy)propanoic acid

• ChemBase ID: 265317
• Molecular Formular: C11H12O4
• Molecular Mass: 208.21058
• Monoisotopic Mass: 208.07355886
• SMILES: C(=O)(C(Oc1cc(C(=O)C)ccc1)C)O
• Canonical SMILES: CC(C(=O)O)Oc1cccc(c1)C(=O)C
• InChI: InChI=1S/C11H12O4/c1-7(12)9-4-3-5-10(6-9)15-8(2)11(13)14/h3-6,8H,1-2H3,(H,13,14)
• InChIKey: ZKXNUJJKVJQNHB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-acetylphenoxy)propanoic acid
• IUPAC Traditional name: 2-(3-acetylphenoxy)propanoic acid
• Synonyms: 2-(3-acetylphenoxy)propanoic acid

Database IDs

• MDL Number: MFCD09044884
• PubChem SID: 164321227
• PubChem CID: 10655957

CALCULATED PROPERTIES

• Acid pKa: 3.4022691
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.6654343
• LogD (pH = 7.4): -1.9823714
• Log P: 1.4199697
• Molar Refractivity: 53.5025 cm^3
• Polarizability: 20.813025 Å^3
• Polar Surface Area: 63.6 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 93 - 95°C
• Hydrophobicity(logP): 1.398

Product Information

• Purity: 95%