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

• ChemBase ID: 144281
• Molecular Formular: C11H10O3
• Molecular Mass: 190.1953
• Monoisotopic Mass: 190.06299418
• SMILES: COC(=O)/C=C/c1ccc(cc1)C=O
• Canonical SMILES: COC(=O)/C=C/c1ccc(cc1)C=O
• InChI: InChI=1S/C11H10O3/c1-14-11(13)7-6-9-2-4-10(8-12)5-3-9/h2-8H,1H3
• InChIKey: KVXMLLMZXPRPNG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-(4-formylphenyl)prop-2-enoate; methyl (2E)-3-(4-formylphenyl)prop-2-enoate
• IUPAC Traditional name: methyl 3-(4-formylphenyl)prop-2-enoate; methyl (2E)-3-(4-formylphenyl)prop-2-enoate
• Synonyms: Methyl 3-(4-formylphenyl)-2-(E)-propenoate; Methyl 4-formylcinnamate; Methyl (E)-p-Formylcinnamate; Methyl (E)-3-(4-Formylphenyl)acrylate; (2E)-3-(4-Formylphenyl)-2-propenoic Acid Methyl Ester; (E)-4-Formylcinnamic Acid Methyl Ester; Methyl 3-(4-formylphenyl)acrylate

Database IDs

• CAS Number: 58045-41-3; 7560-50-1
• MDL Number: MFCD00157179
• PubChem SID: 162238496
• PubChem CID: 11008713

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.227816
• LogD (pH = 7.4): 2.227816
• Log P: 2.227816
• Molar Refractivity: 54.413 cm^3
• Polarizability: 20.1827 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Dichloromethane; Ethyl Acetate,
• Apperance: Off-White Solid
• Melting Point: 86-91 °C

Safety Information

• German water hazard class: 3

Product Information

• Purity: 95+%; 97%
• Empirical Formula (Hill Notation): C11H10O3

DETAILS

Sigma Aldrich - 735337

Packaging
1 g in glass bottle

Toronto Research Chemicals - F698540

Cinnamic Acid derivative

REFERENCES

• Sato, M., et al.: Chem. Pharm. Bull., 42, 521 (1994)
• Remiszewski, S., et al.: J. Med. Chem., 46, 4609 (1994)