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4522-35-4 molecular structure
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5-iodo-1H-pyrazole

ChemBase ID: 43318
Molecular Formular: C3H3IN2
Molecular Mass: 193.97379
Monoisotopic Mass: 193.93409611
SMILES and InChIs

SMILES:
n1c(cc[nH]1)I
Canonical SMILES:
Ic1cc[nH]n1
InChI:
InChI=1S/C3H3IN2/c4-3-1-2-5-6-3/h1-2H,(H,5,6)
InChIKey:
RUKDVLFJSMVBLV-UHFFFAOYSA-N

Cite this record

CBID:43318 http://www.chembase.cn/molecule-43318.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-iodo-1H-pyrazole
3-iodo-1H-pyrazole
IUPAC Traditional name
3-iodo-2H-pyrazole
3-iodo-1H-pyrazole
Synonyms
5-Iodo-1H-pyrazole
3-Iodo-1H-pyrazole
CAS Number
4522-35-4
1007351-17-8
MDL Number
MFCD01463487
MFCD12022324
PubChem SID
162048081
PubChem CID
1239830

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 12.675514  H Acceptors
H Donor LogD (pH = 5.5) 1.281038 
LogD (pH = 7.4) 1.2811134  Log P 1.2811166 
Molar Refractivity 31.4068 cm3 Polarizability 12.61197 Å3
Polar Surface Area 28.68 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
74 - 75 °C expand Show data source
74-75°C expand Show data source
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source
Purity
>95% expand Show data source
95+% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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