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20154-03-4 molecular structure
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3-(trifluoromethyl)-1H-pyrazole

ChemBase ID: 10439
Molecular Formular: C4H3F3N2
Molecular Mass: 136.0752296
Monoisotopic Mass: 136.02483277
SMILES and InChIs

SMILES:
[nH]1nc(cc1)C(F)(F)F
Canonical SMILES:
FC(c1cc[nH]n1)(F)F
InChI:
InChI=1S/C4H3F3N2/c5-4(6,7)3-1-2-8-9-3/h1-2H,(H,8,9)
InChIKey:
PYXNITNKYBLBMW-UHFFFAOYSA-N

Cite this record

CBID:10439 http://www.chembase.cn/molecule-10439.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-(trifluoromethyl)-1H-pyrazole
IUPAC Traditional name
3-(trifluoromethyl)-1H-pyrazole
Synonyms
3-(trifluoromethyl)-1H-pyrazole
3-(Trifluoromethyl)-1H-pyrazole 99%
3-(Trifluoromethyl)pyrazole
3-(Trifluoromethyl)pyrazole
3-(三氟甲基)吡唑
CAS Number
20154-03-4
MDL Number
MFCD00115018
Beilstein Number
1564179
PubChem SID
160973746
24865363
PubChem CID
1807034

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 12.85554  H Acceptors
H Donor LogD (pH = 5.5) 1.5411267 
LogD (pH = 7.4) 1.5411271  Log P 1.5411286 
Molar Refractivity 25.3471 cm3 Polarizability 8.668123 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
45-47 °C(lit.) expand Show data source
45-47°C expand Show data source
46 - 47°C expand Show data source
46-50 °C expand Show data source
49-50°C expand Show data source
Boiling Point
70 °C/2 mmHg(lit.) expand Show data source
70°C/2mm expand Show data source
72°C/120mm expand Show data source
Hydrophobicity(logP)
1.516 expand Show data source
Storage Warning
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
Download expand Show data source
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-36 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
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
≥98.0% (GC) expand Show data source
95% expand Show data source
97% expand Show data source
98% expand Show data source
99% expand Show data source
Grade
purum expand Show data source
Empirical Formula (Hill Notation)
C4H3F3N2 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 406228 external link
Application
Used in copper-catalyzed pyrazole N-arylation.1,2
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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