2450-53-5

Name Isochlorogenic acid A
CAS 2450-53-5
Molecular Formula C25H24O12
MDL Number MFCD00951290
Molecular Weight 516.46
MOL File 2450-53-5.mol

Chemical Properties

Melting point  >175°C (dec.)
Boiling point  826.2±65.0 °C(Predicted)
density  1?+-.0.1 g/cm3(Predicted)
storage temp.  -20°C
solubility  DMSO (Slightly), Methanol (Slightly)
form  Off-white to yellow/brown crystalline solid.
pka 3.54±0.50(Predicted)
color  Off-White to Pale Yellow
Stability: Hygroscopic
Major Application metabolomics
vitamins, nutraceuticals, and natural products
InChIKey KRZBCHWVBQOTNZ-PSEXTPKNSA-N
SMILES O([C@@H]1C[C@](O)(C(=O)O)C[C@@H](OC(=O)C=CC2C=CC(O)=C(O)C=2)[C@H]1O)C(=O)C=CC1C=CC(O)=C(O)C=1 |&1:1,3,9,23,r|

Safety Data

Safety Statements 
WGK Germany  3
RTECS  GU8403966
HS Code  29189900
Storage Class 11 - Combustible Solids

Hazard Information

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