CAFFEIC ACID

• Catalog Number: ACM331395
• Product Name: CAFFEIC ACID
• CAS: 331-39-5
• Category: Heterocyclic Organic Compound
• Synonyms: 4-(2-Carboxyethenyl)-1,2-dihydroxybenzene
• IUPAC Name: (E)-3-(3,4-Dihydroxyphenyl)prop-2-enoic acid
• Molecular Weight: 180.16
• Molecular Formula: C9H8O4
• Canonical SMILES: C1=CC(=C(C=C1C=CC(=O)O)O)O
• InChI: InChI=1S/C9H8O4/c10-7-3-1-6(5-8(7)11)2-4-9(12)13/h1-5,10-11H,(H,12,13)/b4-2+
• InChI Key: QAIPRVGONGVQAS-DUXPYHPUSA-N
• Boiling Point: 272.96 °C
• Melting Point: 211-213 °C(lit.)
• Flash Point: 220 °C
• Density: 1.2933 g/cm³
• Solubility: Soluble in hot water
• Appearance: Solid
• Storage: 2-8 °C
• Color/Form: Yellow crystals
• Complexity: 212
• Exact Mass: 180.04225873
• Isomeric SMILES: C1=CC(=C(C=C1/C=C/C(=O)O)O)O
• Monoisotopic Mass: 180.04225873
• Physical State: Solid
• pKa: 4.58±0.10(Predicted)
• Refractive Index: 1.4500
• Topological Polar Surface Area: 77.8 Ų