77451-51-5

Name 1-(p-Toluenesulfonyl)-3-nitro-1,2,4-triazole
CAS 77451-51-5
Molecular Formula C9H8N4O4S
MDL Number MFCD00009756
Molecular Weight 268.25
MOL File 77451-51-5.mol
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Chemical Properties

Melting point  133-135 °C(lit.)
Boiling point  522.442±43.00 °C(Press: 760.00 Torr)(predicted)
density  1.620±0.14 g/cm3(Temp: 25 °C; Press: 760 Torr)(predicted)
storage temp.  Store at RT.
form  Powder or Crystalline Powder
pka -2.222±0.10(predicted)
color  White to yellow
Detection Methods HPLC,NMR
InChI 1S/C9H8N4O4S/c1-7-2-4-8(5-3-7)18(16,17)12-6-10-9(11-12)13(14)15/h2-6H,1H3
InChIKey ZQMJAWSQRGYFBM-UHFFFAOYSA-N
SMILES Cc1ccc(cc1)S(=O)(=O)n2cnc(n2)[N+]([O-])=O
CAS DataBase Reference 77451-51-5(CAS DataBase Reference)

Safety Data

Hazard Codes  Xi
Risk Statements 
R36/37/38:Irritating to eyes, respiratory system and skin .
Safety Statements 
S26:In case of contact with eyes, rinse immediately with plenty of water and seek medical advice .
S37/39:Wear suitable gloves and eye/face protection .
WGK Germany  3
HS Code  29350090
Storage Class 11 - Combustible Solids
Hazard Classifications Eye Irrit. 2
Skin Irrit. 2
STOT SE 3

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