3-(3-ethoxyphenyl)propanoic acid

• ChemBase ID: 52430
• Molecular Formular: C11H14O3
• Molecular Mass: 194.22706
• Monoisotopic Mass: 194.09429431
• SMILES: C(=O)(CCc1cc(ccc1)OCC)O
• Canonical SMILES: CCOc1cccc(c1)CCC(=O)O
• InChI: InChI=1S/C11H14O3/c1-2-14-10-5-3-4-9(8-10)6-7-11(12)13/h3-5,8H,2,6-7H2,1H3,(H,12,13)
• InChIKey: GAMHAASXRNFGCJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3-ethoxyphenyl)propanoic acid
• IUPAC Traditional name: 3-(3-ethoxyphenyl)propanoic acid
• Synonyms: 3-(3-Ethoxyphenyl)propionic acid; 3-(3-Ethoxyphenyl)propanoic acid

Database IDs

• CAS Number: 28945-89-3
• MDL Number: MFCD00016553
• PubChem SID: 162057193
• PubChem CID: 292720

CALCULATED PROPERTIES

• Acid pKa: 4.401458
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.1244612
• LogD (pH = 7.4): -0.63217884
• Log P: 2.2546995
• Molar Refractivity: 53.1784 cm^3
• Polarizability: 20.724743 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 55-57°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 97%; 98%