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1-(3-CHLOROPROPYL)THEOBROMINE Structure

1-(3-CHLOROPROPYL)THEOBROMINE

Chemical Properties

Melting point 145°C
Boiling point 478.2±51.0 °C(Predicted)
Density  1.45
storage temp.  under inert gas (nitrogen or Argon) at 2-8°C
solubility  DMSO (Slightly), Methanol (Slightly, Heated)
pka 0.47±0.70(Predicted)
form  Solid
color  White
Stability Moisture Sensitive
InChI InChI=1S/C10H13ClN4O2/c1-13-6-12-8-7(13)9(16)15(5-3-4-11)10(17)14(8)2/h6H,3-5H2,1-2H3
InChIKey JMOWKXFNJSTXBW-UHFFFAOYSA-N
SMILES N1(C)C2=C(N(C)C(=O)N(CCCCl)C2=O)N=C1

Safety

Symbol(GHS) GHS hazard pictograms
Signal wordWarning
Hazard statements H302
Precautionary statements P264-P270-P301+P312+P330-P501
Safety Statements  22-24/25
HS Code  2939.80.0000
NFPA 704:
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