2-(4-propanoylphenoxy)acetic acid

• ChemBase ID: 228297
• Molecular Formular: C11H12O4
• Molecular Mass: 208.21058
• Monoisotopic Mass: 208.07355886
• SMILES: C(=O)(COc1ccc(C(=O)CC)cc1)O
• Canonical SMILES: CCC(=O)c1ccc(cc1)OCC(=O)O
• InChI: InChI=1S/C11H12O4/c1-2-10(12)8-3-5-9(6-4-8)15-7-11(13)14/h3-6H,2,7H2,1H3,(H,13,14)
• InChIKey: FBTYYZZUMRUNGH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-propanoylphenoxy)acetic acid
• IUPAC Traditional name: 4-propanoylphenoxyacetic acid
• Synonyms: (4-propionylphenoxy)acetic acid; (4-Propionyl-phenoxy)-acetic acid

Database IDs

• CAS Number: 6501-31-1
• MDL Number: MFCD00455856
• PubChem SID: 164284207
• PubChem CID: 2306731

CALCULATED PROPERTIES

• Acid pKa: 3.210909
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.71529824
• LogD (pH = 7.4): -1.891763
• Log P: 1.5517412
• Molar Refractivity: 53.6355 cm^3
• Polarizability: 20.812447 Å^3
• Polar Surface Area: 63.6 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 131 - 133°C
• Hydrophobicity(logP): 1.618

Product Information

• Purity: 95%