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675602-89-8 molecular structure
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3,6-difluoro-4-(trifluoromethyl)pyridin-2-amine

ChemBase ID: 11745
Molecular Formular: C6H3F5N2
Molecular Mass: 198.093436
Monoisotopic Mass: 198.02163921
SMILES and InChIs

SMILES:
c1c(nc(c(c1C(F)(F)F)F)N)F
Canonical SMILES:
Fc1nc(N)c(c(c1)C(F)(F)F)F
InChI:
InChI=1S/C6H3F5N2/c7-3-1-2(6(9,10)11)4(8)5(12)13-3/h1H,(H2,12,13)
InChIKey:
GJYDRBORZUFFEB-UHFFFAOYSA-N

Cite this record

CBID:11745 http://www.chembase.cn/molecule-11745.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3,6-difluoro-4-(trifluoromethyl)pyridin-2-amine
IUPAC Traditional name
3,6-difluoro-4-(trifluoromethyl)pyridin-2-amine
Synonyms
2-Amino-3,6-difluoro-4-(trifluoromethyl)-pyridine
2-Amino-3,6-difluoro-4-(trifluoromethyl)pyridine
2-Amino-alpha,alpha,alpha,3,6-pentafluoro-4-picoline
2-Amino-3,6-difluoro-4-(trifluoromethyl)pyridine
2-氨基-3,6-二氟-4-(三氟甲基)吡啶
CAS Number
675602-89-8
EC Number
000-000-0
MDL Number
MFCD03840200
PubChem SID
160975052
PubChem CID
2782809

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 2782809 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 17.090399  H Acceptors
H Donor LogD (pH = 5.5) 2.078288 
LogD (pH = 7.4) 2.078288  Log P 2.078288 
Molar Refractivity 36.3362 cm3 Polarizability 11.865332 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
66-68°C expand Show data source
66-68°C expand Show data source
Storage Warning
TOXIC expand Show data source
Toxic/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
26-36/37 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
95% expand Show data source
96% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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