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CAS Number: 3469-69-0
4-iodo-1H-pyrazole

Structure

4-iodo-1H-pyrazole
Name: 4-iodo-1H-pyrazole
Synonyms:
General Information
Product Number: 3469690
CAS Registry Number: 3469-69-0
Name:
        1H-​Pyrazole, 4-​iodo-
        Pyrazole, 4-​iodo- (7CI,​8CI); 4-​Iodo-​1H-​pyrazole; 4-​Iodopyrazole 
 
Chemical Formula: C3H3IN2
Exact Mass: 193.93
Molecular Weight: 193.97
m/z: 193.93 (100.0%), 194.94 (3.3%)
Elemental Analysis: C, 18.58; H, 1.56; I, 65.42; N, 14.44
 
InChI: InChI=1S/C3H3IN2/c4-3-1-5-6-2-3/h1-2H,(H,5,6)
InChIKey: LLNQWPTUJJYTTE-UHFFFAOYSA-N
Canonical SMILES : C1=C(C=NN1)I
 
Thermal Properties Value Condition Note
Melting Point 112-113 °C   (7)CAS
Melting Point 109-110 °C Solv: cyclohexane (110-82-7) (8)IC
Melting Point 108.5 °C Solv: benzene (71-43-2) (9)CAS
Melting Point 108-110 °C   (10)SRC
Melting Point 107.0-107.5 °C   (5)CAS

Specification

98%

References

  • (1) WSS: Spectral data were obtained from Wiley Subscription Services, Inc. (US)
  • (2) Cabildo, Pilar; Organic Magnetic Resonance 1984, V22(9), P603-7 CAPLUS
  • (3) Holzer, Wolfgang; Journal of Heterocyclic Chemistry 1995, V32(1), P189-94 CAPLUS
  • (4) Mezei, Gellert; Inorganica Chimica Acta 2004, V357(11), P3279-3288 CAPLUS
  • (5) Taydakov, Ilya V.; Synthetic Communications 2011, V41(16), P2430-2434 CAPLUS
  • (6) Flammang, Robert; Chemical Physics Letters 2001, V347(4,5,6), P465-472 CAPLUS
  • (7) Sosnowski, Maciej; Molecules 2005, V10(2), P401-406 CAPLUS
  • (8) Liljefors, S.; Chemica Scripta 1980, V15(3), P102-9 CAPLUS
  • (9) Huttel, Rudolf; Justus Liebigs Annalen der Chemie 1955, V593, P200-7 CAPLUS
  • (10) "PhysProp" data were obtained from Syracuse Research Corporation of Syracuse, New York (US)
  • (11) Vasilevsky, Sergei F.; Heterocycles 2003, V60(4), P879-886 CAPLUS
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