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166770-70-3 molecular structure
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2-chloro-4-(trifluoromethyl)pyridin-3-amine

ChemBase ID: 53673
Molecular Formular: C6H4ClF3N2
Molecular Mass: 196.5575696
Monoisotopic Mass: 196.00151048
SMILES and InChIs

SMILES:
c1(c(c(ccn1)C(F)(F)F)N)Cl
Canonical SMILES:
Clc1nccc(c1N)C(F)(F)F
InChI:
InChI=1S/C6H4ClF3N2/c7-5-4(11)3(1-2-12-5)6(8,9)10/h1-2H,11H2
InChIKey:
KFMUXCNJJIWKRE-UHFFFAOYSA-N

Cite this record

CBID:53673 http://www.chembase.cn/molecule-53673.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-chloro-4-(trifluoromethyl)pyridin-3-amine
IUPAC Traditional name
2-chloro-4-(trifluoromethyl)pyridin-3-amine
Synonyms
2-Chloro-3-amino-4-(trifluoromethyl)pyridine
3-Amino-2-chloro-4-(trifluoromethyl)pyridine
CAS Number
166770-70-3
MDL Number
MFCD09863900
PubChem SID
162058436
PubChem CID
19851909

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 19851909 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.6287025  LogD (pH = 7.4) 1.6287175 
Log P 1.6287178  Molar Refractivity 40.4413 cm3
Polarizability 13.965379 Å3 Polar Surface Area 38.91 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
56-59°C expand Show data source
Storage Warning
IRRITANT expand Show data source
European Hazard Symbols
X expand Show data source
UN Number
UN2811 expand Show data source
MSDS Link
Download expand Show data source
Hazard Class
6.1 expand Show data source
Packing Group
III expand Show data source
Risk Statements
20/21/22-36/37/38 expand Show data source
Safety Statements
9-26-36/37-60 expand Show data source
TSCA Listed
false expand Show data source
expand Show data source
GHS Pictograms
GHS06 expand Show data source
GHS Hazard statements
H331-H302-H312-H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305+P351+P338-P302+P352-P321-P405-P501A expand Show data source
Purity
97% 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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