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Chlorogenic Acid

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Chlorogenic Acid / CAS : 327-97-9

Appearance White to slightly yellowish beige powder UN 0.0
HS 29182900 DG Class 0.0
Synonyms Hlorogenic Acid; Chlorogenic Acid Hydrate; Caffeoyl Quinic Acid; Chlorogenate; (1S,3R,4R,5R)-3-[(E)-3-(3,4-Dihydroxyphenyl)Prop-2-Enoyl]Oxy-1,4,5-Trihydroxycyclohexane-1-Carboxylic Acid; 3-Caffeoylquinate; 5-Caffeoylquinic Acid; 3-O-Caffeoylquinic Acid; 3-Caffeoylquinic Acid; Chlorogenic Acid,Predominantly Trans,From Coffee Seeds; 3-(3,4-Dihydroxycinnamoyl)Quinic Acid Hydrate; Heriguard; 3-Mono-O-Caffeoylquinic Acid; (1R,3R,4S,5R)-3-[(E)-3-(3,4-Dihydroxyphenyl)Prop-2-Enoyl]Oxy-1,4,5-Trihydroxy-Cyclohexane-1-Carboxylic Acid; Chlorogenid Acid; Chlorogenic Acid(Ahp); 3-Caffeolyquinicacid; 3-[[3-(3,4-Dihydroxyphenyl)-1-Oxy-2-Propenyl]Oxy]-1,4,5-Trihydroxy-1, [1S-(1 A , 3 β , 4 A , 5 A )]; Cyclohexanecarboxylic Acid, 3-((3-(3,4-Dihydroxyphenyl)-1-Oxo-2-Propenyl)Oxy)- 1,4,5-Trihydroxy-, (1S-(1-Alpha,3-Beta,4-Alpha,5-Alpha))
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Overview

Uses

Properties

Summary

Formula
C16H18O9
Molecular Mass
354.30900
Exact Mass
354.09500
PSA
164.75000
Logp
-0.64590
IUPAC
(1S,3R,4R,5R)-3-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-1,4,5-trihydroxycyclohexane-1-carboxylic acid
SMILES
C1C(C(C(CC1(C(=O)O)O)OC(=O)C=CC2=CC(=C(C=C2)O)O)O)O

Attribute classification

Matter Classification
organic
Category
API & Intermediate > Pharmaceutical Intermediates
API & Intermediate > Synthetic Anti Infective Drugs

Chemical and Physical Properties

Melting Point
210 °C (dec.)(lit.)
Density
1.3594 (rough estimate)
Boiling Point
407.55°C (rough estimate)
Flash Point
245.5ºC
Appearance
White to slightly yellowish beige powder
Acidity and Basicity
acidness

Export information

HS Code
29182900
Export Rebate
13%
UN No.
0.0
DG-Class
0.0
Risk Code
R68
Safety Label
Xi

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