18463-25-7

Name Nigracin
CAS 18463-25-7
Molecular Formula C20H22O9
MDL Number MFCD20260826
Molecular Weight 406.38
MOL File 18463-25-7.mol
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Chemical Properties

Melting point  205 °C (decomp)
Boiling point  677.6±55.0 °C(Predicted)
density  1.485±0.06 g/cm3(Predicted)
storage temp.  -20°C
form  solid
pka 9.92±0.20(Predicted)
biological source plant
Major Application metabolomics
vitamins, nutraceuticals, and natural products
InChI 1S/C20H22O9/c21-9-12-8-13(22)6-7-14(12)28-20-18(25)17(24)16(23)15(29-20)10-27-19(26)11-4-2-1-3-5-11/h1-8,15-18,20-25H,9-10H2/t15-,16-,17+,18-,20-/m1/s1
InChIKey FLROYCKIIJCTDY-BFMVXSJESA-N
SMILES O1[C@H]([C@@H]([C@H]([C@@H]([C@H]1COC(=O)c3ccccc3)O)O)O)Oc2c(cc(cc2)O)CO

Safety Data

Symbol(GHS)  Exclamation Mark (GHS07)
GHS07
Signal word  Warning
Hazard statements  H315-H319
Precautionary statements  P264-P280-P302+P352-P337+P313-P305+P351+P338-P362+P364-P332+P313
WGK Germany  WGK 3
Storage Class 11 - Combustible Solids

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