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327-97-9

327-97-9 structural image
Product Name: Chlorogenic acid
Formula: C16H18O9
Synonyms: 1,4,5-Trihydroxycyclohexanecarboxylic acid 3-(3,4-dihydroxycinnamate);3-(3,4-Dihydroxycinnamoyl)quinic acid;CGA;Chlorogenic acid
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CHEMICAL AND PHYSICAL PROPERTIES

Physical Description Solid
Melting Point 205 - 209 °C
Solubility 40 mg/mL at 25 °C
Collision Cross Section 185.1 Ų [M+H]+ [CCS Type: DT, Method: single field calibrated with Agilent tune mix (Agilent)]

SAFETY INFORMATION

Signal word Warning
Pictogram(s)

Exclamation Mark
Irritant
GHS07
GHS Hazard Statements H315:Skin corrosion/irritation
H319:Serious eye damage/eye irritation
H335:Specific target organ toxicity, single exposure;Respiratory tract irritation
Precautionary Statement Codes P261:Avoid breathing dust/fume/gas/mist/vapours/spray.
P305+P351+P338:IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses, if present and easy to do. Continuerinsing.

COMPUTED DESCRIPTORS

Molecular Weight 354.31 g/mol
XLogP3 -0.4
Hydrogen Bond Donor Count 6
Hydrogen Bond Acceptor Count 9
Rotatable Bond Count 5
Exact Mass 354.09508215 g/mol
Monoisotopic Mass 354.09508215 g/mol
Topological Polar Surface Area 165 Ų
Heavy Atom Count 25
Formal Charge 0
Complexity 534
Isotope Atom Count 0
Defined Atom Stereocenter Count 4
Undefined Atom Stereocenter Count 0
Defined Bond Stereocenter Count 1
Undefined Bond Stereocenter Count 0
Covalently-Bonded Unit Count 1
Compound Is Canonicalized Yes

PRODUCT INTRODUCTION

description

Chlorogenic acid is a cinnamate ester obtained by formal condensation of the carboxy group of trans-caffeic acid with the 3-hydroxy group of quinic acid. It is an intermediate metabolite in the biosynthesis of lignin. It has a role as a plant metabolite and a food component. It is a cinnamate ester and a tannin. It is functionally related to a (-)-quinic acid and a trans-caffeic acid. It is a conjugate acid of a chlorogenate.

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