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52222-73-8 molecular structure
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4-(trifluoromethyl)-1H-pyrazole

ChemBase ID: 43155
Molecular Formular: C4H3F3N2
Molecular Mass: 136.0752296
Monoisotopic Mass: 136.02483277
SMILES and InChIs

SMILES:
c1(C(F)(F)F)c[nH]nc1
Canonical SMILES:
FC(c1c[nH]nc1)(F)F
InChI:
InChI=1S/C4H3F3N2/c5-4(6,7)3-1-8-9-2-3/h1-2H,(H,8,9)
InChIKey:
KDEJQUNODYXYBJ-UHFFFAOYSA-N

Cite this record

CBID:43155 http://www.chembase.cn/molecule-43155.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-(trifluoromethyl)-1H-pyrazole
IUPAC Traditional name
4-(trifluoromethyl)-1H-pyrazole
Synonyms
4-Trifluoromethyl-1H-pyrazole
4-(Trifluoromethyl)-1H-pyrazole
CAS Number
52222-73-8
MDL Number
MFCD11226572
PubChem SID
162047918
PubChem CID
12777795

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 12.114948  H Acceptors
H Donor LogD (pH = 5.5) 1.1552553 
LogD (pH = 7.4) 1.1552697  Log P 1.1552783 
Molar Refractivity 25.7191 cm3 Polarizability 8.665217 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
76 - 78 °C expand Show data source
76-78°C expand Show data source
76-78°C expand Show data source
Storage Warning
Harmful/Irritant expand Show data source
IRRITANT expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
MSDS Link
Download expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-37-60 expand Show data source
TSCA Listed
false expand Show data source
expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305+P351+P338-P302+P352-P321-P405-P501A expand Show data source
Purity
>95% expand Show data source
>97% expand Show data source
97% expand Show data source
98% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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