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142818-03-9 molecular structure
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1-(4-nitrophenyl)-5-(trifluoromethyl)-1H-pyrazole-4-carboxylic acid

ChemBase ID: 8915
Molecular Formular: C11H6F3N3O4
Molecular Mass: 301.1782496
Monoisotopic Mass: 301.03104035
SMILES and InChIs

SMILES:
c1cc(ccc1n1c(c(cn1)C(=O)O)C(F)(F)F)[N+](=O)[O-]
Canonical SMILES:
[O-][N+](=O)c1ccc(cc1)n1ncc(c1C(F)(F)F)C(=O)O
InChI:
InChI=1S/C11H6F3N3O4/c12-11(13,14)9-8(10(18)19)5-15-16(9)6-1-3-7(4-2-6)17(20)21/h1-5H,(H,18,19)
InChIKey:
FGHNILTUXGDLKS-UHFFFAOYSA-N

Cite this record

CBID:8915 http://www.chembase.cn/molecule-8915.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-(4-nitrophenyl)-5-(trifluoromethyl)-1H-pyrazole-4-carboxylic acid
IUPAC Traditional name
1-(4-nitrophenyl)-5-(trifluoromethyl)pyrazole-4-carboxylic acid
Synonyms
1-(4-Nitrophenyl)-5-(trifluoromethyl)pyrazole-4-carboxylic acid
1-(4-Nitrophenyl)-5-(trifluoromethyl)pyrazole-4-carboxylic acid 97%
1-(4-Nitrophenyl)-5-(trifluoromethyl)-1H-pyrazole-4-carboxylic acid
1-(4-硝基苯基)-5-(三氟甲基)-1H-吡唑-4-羧酸
1-(4-硝基苯)-5-(三氟甲基)-1H-吡唑-4-羰酸
CAS Number
142818-03-9
MDL Number
MFCD00173867
PubChem SID
24884418
160972222
PubChem CID
688692

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.29054  H Acceptors
H Donor LogD (pH = 5.5) 0.26159573 
LogD (pH = 7.4) -0.97383654  Log P 2.4544811 
Molar Refractivity 63.8476 cm3 Polarizability 23.114017 Å3
Polar Surface Area 98.26 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
199-203 °C expand Show data source
200-204°C expand Show data source
202-204°C expand Show data source
Storage Warning
Irritant expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
Harmful Harmful (Xn) 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
22-36/37/38 expand Show data source
36/37/38 expand Show data source
Safety Statements
26-36 expand Show data source
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 Signal Word
Warning expand Show data source
GHS Hazard statements
H302-H315-H319-H335 expand Show data source
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305 + P351 + P338 expand Show data source
P261-P305+P351+P338-P302+P352-P321-P405-P501A expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Faceshields, Gloves expand Show data source
Purity
97% expand Show data source
Empirical Formula (Hill Notation)
C11H6F3N3O4 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 659347 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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