3-(4-acetylphenoxy)propanoic acid

• ChemBase ID: 253510
• Molecular Formular: C11H12O4
• Molecular Mass: 208.21058
• Monoisotopic Mass: 208.07355886
• SMILES: C(=O)(CCOc1ccc(C(=O)C)cc1)O
• Canonical SMILES: OC(=O)CCOc1ccc(cc1)C(=O)C
• InChI: InChI=1S/C11H12O4/c1-8(12)9-2-4-10(5-3-9)15-7-6-11(13)14/h2-5H,6-7H2,1H3,(H,13,14)
• InChIKey: JQVGZRZJTCMBDQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-acetylphenoxy)propanoic acid
• IUPAC Traditional name: 3-(4-acetylphenoxy)propanoic acid
• Synonyms: 3-(4-acetylphenoxy)propanoic acid

Database IDs

• CAS Number: 91143-72-5
• MDL Number: MFCD03701413
• PubChem SID: 164309420
• PubChem CID: 819922

CALCULATED PROPERTIES

• Acid pKa: 3.6005812
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.8065791
• LogD (pH = 7.4): -2.2546186
• Log P: 1.0882181
• Molar Refractivity: 53.708 cm^3
• Polarizability: 20.813053 Å^3
• Polar Surface Area: 63.6 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.35

Product Information

• Purity: 95%