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235106-13-5 molecular structure
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4-chloro-5-phenyl-3-(trifluoromethyl)-1H-pyrazole

ChemBase ID: 7296
Molecular Formular: C10H6ClF3N2
Molecular Mass: 246.6162496
Monoisotopic Mass: 246.01716054
SMILES and InChIs

SMILES:
c1(c(c([nH]n1)c1ccccc1)Cl)C(F)(F)F
Canonical SMILES:
Clc1c([nH]nc1C(F)(F)F)c1ccccc1
InChI:
InChI=1S/C10H6ClF3N2/c11-7-8(6-4-2-1-3-5-6)15-16-9(7)10(12,13)14/h1-5H,(H,15,16)
InChIKey:
RJIXEBOSMSSXJC-UHFFFAOYSA-N

Cite this record

CBID:7296 http://www.chembase.cn/molecule-7296.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-chloro-5-phenyl-3-(trifluoromethyl)-1H-pyrazole
IUPAC Traditional name
4-chloro-3-phenyl-5-(trifluoromethyl)-2H-pyrazole
Synonyms
4-Chloro-3-(trifluoromethyl)-5-(phenyl)pyrazole
4-Chloro-5-phenyl-3-(trifluoromethyl)pyrazole 97%
CAS Number
235106-13-5
MDL Number
MFCD00155725
PubChem SID
160970603
PubChem CID
688688

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 688688 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 12.129751  H Acceptors
H Donor LogD (pH = 5.5) 3.7123995 
LogD (pH = 7.4) 3.7123919  Log P 3.7123997 
Molar Refractivity 55.1656 cm3 Polarizability 21.09714 Å3
Polar Surface Area 28.68 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
Storage Warning
IRRITANT expand Show data source
Irritant expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source
Purity
97% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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