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2033-45-6 molecular structure
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4-iodo-3,5-dimethyl-1H-pyrazole

ChemBase ID: 24875
Molecular Formular: C5H7IN2
Molecular Mass: 222.02695
Monoisotopic Mass: 221.96539623
SMILES and InChIs

SMILES:
n1[nH]c(c(c1C)I)C
Canonical SMILES:
Cc1[nH]nc(c1I)C
InChI:
InChI=1S/C5H7IN2/c1-3-5(6)4(2)8-7-3/h1-2H3,(H,7,8)
InChIKey:
MZZXIXHKDJNBJQ-UHFFFAOYSA-N

Cite this record

CBID:24875 http://www.chembase.cn/molecule-24875.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-iodo-3,5-dimethyl-1H-pyrazole
IUPAC Traditional name
4-iodo-3,5-dimethyl-1H-pyrazole
4-iodo-3,5-dimethyl-2H-pyrazole
Synonyms
3,5-Dimethyl-4-iodopyrazole
3,5-Dimethyl-4-iodo-1H-pyrazole
4-Iodo-3,5-dimethyl-1H-pyrazole
3,5-Dimethyl-4-iodo-1H-pyrazole
3,5-二甲基-4-碘吡唑
CAS Number
2033-45-6
MDL Number
MFCD00040247
PubChem SID
160988182
24885771
PubChem CID
97115

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 14.426844  H Acceptors
H Donor LogD (pH = 5.5) 1.5360489 
LogD (pH = 7.4) 1.5372899  Log P 1.5373058 
Molar Refractivity 42.8491 cm3 Polarizability 15.974071 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
136-140 °C expand Show data source
137-140°C expand Show data source
Storage Warning
IRRITANT expand Show data source
Light Sensitive expand Show data source
RTECS
UQ6517000 expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) 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
37/38-41 expand Show data source
Safety Statements
26-39 expand Show data source
TSCA Listed
false expand Show data source
expand Show data source
GHS Pictograms
GHS05 expand Show data source
GHS07 expand Show data source
GHS Signal Word
Danger expand Show data source
GHS Hazard statements
H315-H318-H335 expand Show data source
GHS Precautionary statements
P261-P280-P305 + P351 + P338 expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Purity
97% expand Show data source
Empirical Formula (Hill Notation)
C5H7IN2 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 683523 external link
Packaging
1, 5 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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