627530-84-1

Name BMS 564929
CAS 627530-84-1
Molecular Formula C14H12ClN3O3
MDL Number MFCD15146692
Molecular Weight 305.72
MOL File 627530-84-1.mol

Chemical Properties

Boiling point  523.3±60.0 °C(Predicted)
density  1.58±0.1 g/cm3(Predicted)
storage temp.  Store at -20°C
solubility  DMSO: 50 mg/mL (163.55 mM); Water: < 0.1 mg/mL (insoluble)
form  neat
pka 13.38±0.20(Predicted)
color  White to off-white
BRN  11053870
Major Application forensics and toxicology
pharmaceutical (small molecule)
InChI 1S/C14H12ClN3O3/c1-7-9(3-2-8(6-16)11(7)15)18-13(20)12-10(19)4-5-17(12)14(18)21/h2-3,10,12,19H,4-5H2,1H3/t10-,12+/m1/s1
InChIKey KEJORAMIZFOODM-PWSUYJOCSA-N
SMILES O=C([C@@]1([H])N2CC[C@H]1O)N(C3=C(C)C(Cl)=C(C#N)C=C3)C2=O

Safety Data

Symbol(GHS)  Exclamation Mark (GHS07)
GHS07
Signal word  Warning
Hazard statements  H302
Precautionary statements  P280-P305+P351+P338
Hazard Codes  Xn
Risk Statements 
WGK Germany  3
Storage Class 11 - Combustible Solids
Hazard Classifications Acute Tox. 4 Oral

Hazard Information

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