Chlorogenic acid supplier | CasNO.327-97-9

Name
Chlorogenic acid
EINECS 206-325-6
CAS No. 327-97-9
Article Data8
CAS DataBase
Density 1.65 g/cm³
Solubility soluble in hot water
Melting Point 210 °C (dec.)(lit.)
Formula C₁₆H₁₈O₉
Boiling Point 665 °C at 760 mmHg
Molecular Weight 354.314
Flash Point 245.5 °C
Transport Information
Appearance white to slightly yellowish-beige powder
Safety 24/25
Risk Codes 68
Molecular Structure
Hazard Symbols Xi
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;
PSA 164.75000
LogP -0.64590

Synthetic route

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

: 327-97-9
chlorogenic acid

Conditions

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

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

: 327-97-9
chlorogenic acid

Conditions

Conditions	Yield
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

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

Chlorogenic acid 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.

Product Name

Chlorogenic acid

Synthetic route

Chlorogenic acid Specification

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