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60061-68-9 molecular structure
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4-bromo-5-methyl-3-(trifluoromethyl)-1H-pyrazole

ChemBase ID: 53880
Molecular Formular: C5H4BrF3N2
Molecular Mass: 228.9978696
Monoisotopic Mass: 227.9509948
SMILES and InChIs

SMILES:
[nH]1c(c(c(n1)C(F)(F)F)Br)C
Canonical SMILES:
Brc1c(C)[nH]nc1C(F)(F)F
InChI:
InChI=1S/C5H4BrF3N2/c1-2-3(6)4(11-10-2)5(7,8)9/h1H3,(H,10,11)
InChIKey:
PDSOUBXNWWZCNB-UHFFFAOYSA-N

Cite this record

CBID:53880 http://www.chembase.cn/molecule-53880.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-bromo-5-methyl-3-(trifluoromethyl)-1H-pyrazole
4-bromo-3-methyl-5-(trifluoromethyl)-1H-pyrazole
IUPAC Traditional name
4-bromo-3-methyl-5-(trifluoromethyl)-2H-pyrazole
4-bromo-3-methyl-5-(trifluoromethyl)-1H-pyrazole
Synonyms
4-Bromo-5-methyl-3-(trifluoromethyl)-1H-pyrazole
4-Bromo-3-methyl-5-trifluoromethyl-1H-pyrazole
4-溴-3-甲基-5-(三氟甲基)-1H-吡唑
CAS Number
60061-68-9
MDL Number
MFCD00120266
MFCD08060951
PubChem SID
162058643
PubChem CID
2736430

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 2736430 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 9.295581  H Acceptors
H Donor LogD (pH = 5.5) 1.9752142 
LogD (pH = 7.4) 1.9700471  Log P 1.9754022 
Molar Refractivity 37.8109 cm3 Polarizability 13.604486 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
84-85°C expand Show data source
Storage Warning
Harmful/Irritant/Light Sensitive 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 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
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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