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3469-69-0 molecular structure
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4-iodo-1H-pyrazole

ChemBase ID: 2442
Molecular Formular: C3H3IN2
Molecular Mass: 193.97379
Monoisotopic Mass: 193.93409611
SMILES and InChIs

SMILES:
Ic1c[nH]nc1
Canonical SMILES:
Ic1c[nH]nc1
InChI:
InChI=1S/C3H3IN2/c4-3-1-5-6-2-3/h1-2H,(H,5,6)
InChIKey:
LLNQWPTUJJYTTE-UHFFFAOYSA-N

Cite this record

CBID:2442 http://www.chembase.cn/molecule-2442.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-iodo-1H-pyrazole
IUPAC Traditional name
4-iodopyrazole
Synonyms
4-Iodo-1H-pyrazole
4-Iodopyrazole
4-Iodopyrazole
4-碘吡唑
CAS Number
3469-69-0
EC Number
222-434-1
MDL Number
MFCD00005244
PubChem SID
160965893
24852817
46504835
PubChem CID
77022

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem ALOGPS 2.1
Acid pKa 12.675884  H Acceptors
H Donor LogD (pH = 5.5) 1.2063355 
LogD (pH = 7.4) 1.2063715  Log P 1.2063743 
Molar Refractivity 33.1079 cm3 Polarizability 12.558077 Å3
Polar Surface Area 28.68 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
Log P 0.94  LOG S -1.22 
Solubility (Water) 1.18e+01 g/l 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
108°C expand Show data source
108-110 °C(lit.) expand Show data source
108-110°C expand Show data source
109 - 110°C expand Show data source
Hydrophobicity(logP)
1.588 expand Show data source
1.70 [HANSCH,C ET AL. (1995)] expand Show data source
Storage Warning
Harmful/Irritant/Light Sensitive/Keep Cold expand Show data source
IRRITANT expand Show data source
European Hazard Symbols
Harmful Harmful (Xn) expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
22-36/37/38 expand Show data source
Safety Statements
26 expand Show data source
TSCA Listed
false expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H302-H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305 + P351 + P338 expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Purity
95% expand Show data source
97% expand Show data source
98% expand Show data source
99% expand Show data source
Empirical Formula (Hill Notation)
C3H3IN2 expand Show data source

DETAILS

DETAILS

DrugBank DrugBank Sigma Aldrich Sigma Aldrich
DrugBank - DB02721 external link
Drug information: experimental
Sigma Aldrich - 213993 external link
Application
Used in an indium-mediated synthesis of heterobiaryls.1
Packaging
10 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

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