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327-97-9

Basic Information
CAS No.: 327-97-9
Name: Chlorogenic acid
Article Data: 8
Cas Database
Molecular Structure:
Molecular Structure of 327-97-9 (Chlorogenic acid)
Formula: C16H18O9
Molecular Weight: 354.314
Synonyms: 3-Caffeoylquinic acid;3-[[3-(3,4-Dihydroxyphenyl)-1-oxo-2-propenyl]oxy] 1,4,5-trihydroxycyclohexanecarboxylic acid;Chlorogenic acid (8CI);Eucommia Leaf Extract;Chlorogenate;5-O-(3,4-Dihydroxycinnamoyl)-L-quinic acid;Chlorogenic acid 98% (UV);Green Coffee Extract;Hlorogenic acid;Cyclohexanecarboxylic acid, 3-[[3-(3,4-dihydroxyphenyl)-1-oxo-2-propenyl]oxy]-1,4,5-trihydroxy-, (1S,3R,4R,5R)-;Heriguard;Prestwick_112;Chinese Natural Herbal Health Care Medicine of Chlorogenic Acid;3-O-Caffeoylquinic acid;HoneySuchle Flower Extract;
EINECS: 206-325-6
Density: 1.65 g/cm3
Melting Point: 210 °C (dec.)(lit.)
Boiling Point: 665 °C at 760 mmHg
Flash Point: 245.5 °C
Solubility: soluble in hot water
Appearance: white to slightly yellowish-beige powder
Hazard Symbols: IrritantXi
Risk Codes: 68
Safety: 24/25
Transport Information: N/A
PSA: 164.75000
LogP: -0.64590
Synthetic route

5-O-caffeoyl-4-O-syringoylquinic acid

327-97-9

chlorogenic acid

Conditions
ConditionsYield
With water; sodium hydroxide In methanol at 20℃; for 0.25h;

5-O-caffeoyl-3-O-syringoylquinic acid

327-97-9

chlorogenic acid

Conditions
ConditionsYield
With water; sodium hydroxide In methanol at 20℃; for 0.25h;

5-O-caffeoyl-4-O-vanilloylquinic acid methyl ester

327-97-9

chlorogenic acid

Conditions
ConditionsYield
With water; sodium hydroxide In methanol at 20℃; for 0.25h;
Raw Materials
82592-68-5
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Specification

Chlorogenic acid, with the CAS NO. 327-97-9, is a natural chemical compound which is the ester of caffeic acid and (-)-quinic acid. It also can be called  (1s,3r,4r,5r)-3-((3-(3,4-dihydroxyphenyl)-1-oxo-2-propenyl)oxy)-1,4,5-trihydroxycyclohexanecarboxylic acid; 3-o-caffeoylquinic acid; and 5-o-(3,4-dihydroxycinnamoyl)-l-quinic acid. Its classification code are Mutation data; Natural Product and Reproductive Effect. Chlorogenic acid could be stable under normal temperatures and pressures. It should avoid the condition like incompatible materials. It is not compatible with strong oxidizing agents. And also prevent it to broken down into hazardous decomposition products: irritating and toxic fumes and gases. However, its hazardous polymerization has not been reported.

Physical properties about Chlorogenic acid are: (1)ACD/LogP: -0.356; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): -2.51; (4)ACD/LogD (pH 7.4): -3.94; (5)ACD/BCF (pH 5.5): 1.00; (6)ACD/BCF (pH 7.4): 1.00; (7)ACD/KOC (pH 5.5): 1.00; (8)ACD/KOC (pH 7.4): 1.00; (9)#H bond acceptors: 9; (10)#H bond donors: 6; (11)#Freely Rotating Bonds: 10; (12)Index of Refraction:1.69; (13)Molar Refractivity: 82.039 cm3; (14)Molar Volume: 214.536 cm3; (15)Polarizability: 32.523 10-24cm3; (16)Surface Tension: 101.988998413086 dyne/cm; (17)Density: 1.652 g/cm3; (18)Flash Point: 245.523 °C; (19)Enthalpy of Vaporization: 102.732 kJ/mol; (20)Boiling Point: 664.952 °C at 760 mmHg

You can still convert the following datas into molecular structure:
(1)InChI=1S/C16H18O9/c17-9-3-1-8(5-10(9)18)2-4-13(20)25-12-7-16(24,15(22)23)6-11(19)14(12)21/h1-5,11-12,14,17-19,21,24H,6-7H2,(H,22,23)/b4-2+/t11-,12-,14-,16+/m1/s1;
(2)InChIKey=CWVRJTMFETXNAD-JUHZACGLSA-N;
(3)SmilesC1[C@](C[C@@H](OC(\C=C\c2cc(c(cc2)O)O)=O)[C@@H](O)[C@@H]1O)(C(=O)O)O

The toxicity data is as follows:

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
rat LDLo intraperitoneal 4gm/kg (4000mg/kg)   Toxicology and Applied Pharmacology. Vol. 36, Pg. 227, 1976.