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Caffeic Acid

CAT: 0572-TRC-C080000-50MGSize: 50 mgDry Ice: NoHazardous: No
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CAT#:0572-TRC-C080000-50MGSize:50 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
331-39-5
Synonyms
3,4-Dihydroxycinnamic Acid; Caffeic Acid; Cinnamic acid, 3,4-dihydroxy- (8CI); 3,4-Dihydroxybenzeneacrylic acid; 3-(3,4-Dihydroxyphenyl)-2-propenoic acid; 3-(3,4-Dihydroxyphenyl)propenoic acid; 4-(2'-Carboxyvinyl)-1,2-dihydroxybenzene; 4-(2-Carboxyethenyl)-1,2-dihydroxybenzene; NSC 57197; NSC 623438
Hazard Statement
Causes skin irritation
Purity
>95% (HPLC)
Smiles
OC(=O)C=Cc1ccc(O)c(O)c1
Molecular Formula
C9 H8 O4
Molecular Weight
180.16
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)
Additionnal Information
IUPAC name: 3-(3,4-dihydroxyphenyl)prop-2-enoic acid
Shipping Conditions
Room Temperature
Storage Conditions
+4°C

Chemical Information

Caffeic Acid

Caffeic Acid can cause cancer according to The World Health Organization's International Agency for Research on Cancer (IARC).

CAS Number331-39-5
PubChem CID689043
IUPAC Name(E)-3-(3,4-dihydroxyphenyl)prop-2-enoic acid
Molecular FormulaC9H8O4
Molecular Weight180.16
XLogP1.2
Topological Polar Surface Area77.8
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count4
Rotatable Bond Count2
Heavy Atom Count13
Formal Charge0
Complexity212
SMILES
C1=CC(=C(C=C1/C=C/C(=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+
InChIKey
QAIPRVGONGVQAS-DUXPYHPUSA-N
Chemical Structure
2D Structure
2D structure of Caffeic Acid
CAS: 331-39-5
CID: 689043
Formula: C9H8O4
MW: 180.16
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight180.16
XLogP31.2
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count4
Rotatable Bond Count2
Exact Mass180.04225873
Monoisotopic Mass180.04225873
Topological Polar Surface Area77.8 Ų
Heavy Atom Count13
Formal Charge0
Complexity212
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count1
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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