CAFFEIC ACID

CAS	331-39-5
Structure
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
Purity	98%
Density	1.2933 g/cm³
Refractive Index	1.4500
pKa	4.58±0.10(Predicted)
Solubility in Water	Soluble in hot water
Appearance	Solid