ethyl 3-(4-formylphenyl)prop-2-enoate

• ChemBase ID: 812695
• Molecular Formular: C12H12O3
• Molecular Mass: 204.22188
• Monoisotopic Mass: 204.07864424
• SMILES: C(=O)(C=Cc1ccc(cc1)C=O)OCC
• Canonical SMILES: CCOC(=O)C=Cc1ccc(cc1)C=O
• InChI: InChI=1S/C12H12O3/c1-2-15-12(14)8-7-10-3-5-11(9-13)6-4-10/h3-9H,2H2,1H3
• InChIKey: PTLYUOHNLZBHKB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 3-(4-formylphenyl)prop-2-enoate
• IUPAC Traditional name: ethyl 3-(4-formylphenyl)prop-2-enoate
• Synonyms: 3-(4-FORMYLPHENYL)-2-PROPENOIC ACID ETHYL ESTER

Database IDs

• CAS Number: 51828-89-8

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.584624
• LogD (pH = 7.4): 2.584624
• Log P: 2.584624
• Molar Refractivity: 59.1616 cm^3
• Polarizability: 22.022507 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%