3-(4-ethoxyphenyl)prop-2-enoic acid

• ChemBase ID: 796638
• Molecular Formular: C11H12O3
• Molecular Mass: 192.21118
• Monoisotopic Mass: 192.07864424
• SMILES: C(=O)(O)C=Cc1ccc(cc1)OCC
• Canonical SMILES: CCOc1ccc(cc1)C=CC(=O)O
• InChI: InChI=1S/C11H12O3/c1-2-14-10-6-3-9(4-7-10)5-8-11(12)13/h3-8H,2H2,1H3,(H,12,13)
• InChIKey: DZLOUWYGNATKKZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-ethoxyphenyl)prop-2-enoic acid
• IUPAC Traditional name: 3-(4-ethoxyphenyl)prop-2-enoic acid
• Synonyms: 3-(4-Ethoxyphenyl)acrylic acid

Database IDs

• CAS Number: 2373-79-7

CALCULATED PROPERTIES

• Acid pKa: 4.1563454
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.9751385
• LogD (pH = 7.4): -0.72745645
• Log P: 2.335223
• Molar Refractivity: 54.2717 cm^3
• Polarizability: 20.551859 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%