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122431-37-2 molecular structure
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1-methyl-3-(trifluoromethyl)-1H-pyrazol-5-ol

ChemBase ID: 41594
Molecular Formular: C5H5F3N2O
Molecular Mass: 166.1012096
Monoisotopic Mass: 166.03539745
SMILES and InChIs

SMILES:
n1(c(cc(n1)C(F)(F)F)O)C
Canonical SMILES:
FC(c1cc(n(n1)C)O)(F)F
InChI:
InChI=1S/C5H5F3N2O/c1-10-4(11)2-3(9-10)5(6,7)8/h2,11H,1H3
InChIKey:
UGVAQFVQIHNCJV-UHFFFAOYSA-N

Cite this record

CBID:41594 http://www.chembase.cn/molecule-41594.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-methyl-3-(trifluoromethyl)-1H-pyrazol-5-ol
IUPAC Traditional name
2-methyl-5-(trifluoromethyl)pyrazol-3-ol
Synonyms
1-Methyl-3-(trifluoromethyl)-1H-pyrazol-5-ol
2-Methyl-5-(trifluoromethyl)-2H-pyrazol-3-ol
5-Hydroxy-1-methyl-3-(trifluoromethyl)-1H-pyrazole
1-Methyl-3-trifluoromethyl-1H-pyrazol-5-ol
2-Methyl-5-trifluoromethyl-2H-pyrazol-3-ol
5-Hydroxy-1-methyl-3-(trifluoromethyl)pyrazole
1-Methyl-3-(trifluoromethyl)-1H-pyrazol-5-ol
1-甲基-3-三氟甲基-1H-吡唑-5-醇
2-甲基-5-三氟甲基-2H-吡唑-3-醇
5-羟基-1-甲基-3-三氟甲基-1H-吡唑
CAS Number
122431-37-2
MDL Number
MFCD00139833
Beilstein Number
3542117
PubChem SID
162046357
PubChem CID
1238616

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 6.481603  H Acceptors
H Donor LogD (pH = 5.5) 1.4086001 
LogD (pH = 7.4) 0.5669463  Log P 1.4505304 
Molar Refractivity 41.7973 cm3 Polarizability 11.087751 Å3
Polar Surface Area 38.05 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
172-178 °C expand Show data source
178 - 180 °C expand Show data source
178-180°C expand Show data source
Storage Warning
IRRITANT expand Show data source
Toxic expand Show data source
European Hazard Symbols
Toxic Toxic (T) 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
25-36/37/38 expand Show data source
Safety Statements
26-45 expand Show data source
TSCA Listed
false expand Show data source
GHS Pictograms
GHS06 expand Show data source
GHS Signal Word
Danger expand Show data source
GHS Hazard statements
H301-H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P301 + P310-P305 + P351 + P338 expand Show data source
Personal Protective Equipment
Eyeshields, Faceshields, Gloves, type P2 (EN 143) respirator cartridges expand Show data source
Purity
>95% expand Show data source
≥97% expand Show data source
Empirical Formula (Hill Notation)
C5H5F3N2O expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 711527 external link
Packaging
1 g in poly tube
5 g in poly bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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