3-(2-formylphenyl)prop-2-enoic acid

• ChemBase ID: 89308
• Molecular Formular: C10H8O3
• Molecular Mass: 176.16872
• Monoisotopic Mass: 176.04734412
• SMILES: O=C(/C=C/c1c(cccc1)C=O)O
• Canonical SMILES: O=Cc1ccccc1/C=C/C(=O)O
• InChI: InChI=1S/C10H8O3/c11-7-9-4-2-1-3-8(9)5-6-10(12)13/h1-7H,(H,12,13)
• InChIKey: ZIUMNQBNEUJSSL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-formylphenyl)prop-2-enoic acid; (2E)-3-(2-formylphenyl)prop-2-enoic acid
• IUPAC Traditional name: 3-(2-formylphenyl)prop-2-enoic acid; (2E)-3-(2-formylphenyl)prop-2-enoic acid
• Synonyms: 2-Formylcinnamic acid; 3-(2-Formylphenyl)acrylic Acid; 3-(2-Formylphenyl)-2-propenoic Acid

Database IDs

• CAS Number: 130036-17-8; 28873-89-4
• MDL Number: MFCD03840500
• PubChem SID: 162076189
• PubChem CID: 13628357

CALCULATED PROPERTIES

• Acid pKa: 3.9163537
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.25865218
• LogD (pH = 7.4): -1.3564769
• Log P: 1.8485886
• Molar Refractivity: 49.6439 cm^3
• Polarizability: 18.096294 Å^3
• Polar Surface Area: 54.37 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMSO; Methanol
• Apperance: Light Tan Solid
• Melting Point: 144-149°C

Safety Information

• Storage Condition: -20°C Freezer

Product Information

• Purity: 95+%; 97%