Chlorogenic acid
Structural formula
| Business number | 0481 |
|---|---|
| Molecular formula | C16H18O9 |
| Molecular weight | 354.3 |
| label |
(1S,3R,4R,5R)-3-[[3-(3,4-dihydroxyphenyl)-1-oxo-2-propenyl]oxy]-1,4,5-trihydroxycyclohexane alkanecarboxylic acid, 3-O-caffeoylquinic acid, coffee tannins, 3-O-Caffeoyl-quinic acid, 3-(3,4-Dihydroxycinnamoyl)quinic acid, acidic solvent |
Numbering system
CAS number:327-97-9
MDL number:MFCD00003862
EINECS number:206-325-6
RTECS number:GU8480000
BRN number:2017157
PubChem number:24892649
Physical property data
1. Properties: Hemihydrate is needle-like crystal (made from water). It becomes an anhydrous compound at 110℃.
2. Density (g/mL, 25/4℃): 1.65
3. Relative vapor density (g/mL, air =1): Not available
4. Melting point (ºC): 208
5. Boiling point (ºC, normal pressure): Not available
6. Boiling point (ºC, 5.2kPa): Not available
7. Refractive index: Not available
8. Flash point (ºC): Not available
9. Specific rotation (º): -36
10. Autoignition point or ignition temperature (ºC): Not available
11. Vapor pressure (kPa, 25ºC): Not available
12. Saturated vapor pressure (kPa, 60ºC): Not available
13. Heat of combustion (KJ/mol): Not available
14 .Critical temperature (ºC): Not available
15. Critical pressure (KPa): Not available
16. Oil and water (octanol/ Log value of the partition coefficient (water): not available
17. Explosive upper limit (%, V/V): not available
18. Lower explosion limit (%, V/V): Not available
19. Solubility: The solubility in water at 25°C is about 4%, and the solubility in hot water is greater. Easily soluble in ethanol and acetone. Very slightly soluble in ethyl acetate.
Toxicological data
2. Toxicology data:
Acute toxicity: Minimum lethal dose (rat, abdominal cavity) 4000mg/kg. .
Ecological data
3. Ecological data:
1. Other harmful effects: This substance may be harmful to the environment, and special attention should be paid to water bodies.
Molecular structure data
1. Molar refractive index: 82.03
2. Molar volume (cm3/mol): 214.5
3. Isotonic specific volume (90.2K ): 681.7
4. Surface tension (dyne/cm): 101.9
5. Polarizability (10-24cm3): 32.52
Compute chemical data
None yet
Properties and stability
1. Exists in flue-cured tobacco leaves, burley tobacco leaves, and smoke.
2. The alkaline solution is orange. Heating with dilute hydrochloric acid produces caffeic acid, which forms a black compound when exposed to iron.
Storage method
Should be kept sealed.
Synthesis method
1. Naturally found in the whole plant of Sambucus javanica Reinw., the flowers of Lythrum salicaria L. and other plants. It can also be obtained by chemical synthesis.
2. Tobacco: FC, 54; FC, 53; FC, BU, 6. Isolated from green coffee beans.
Purpose
It has a wide range of biological activities, including choleretic, hemostatic and antiviral effects. It is clinically used to treat various acute bacterial infections and leukopenia caused by radiotherapy and chemotherapy.