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883498-68-8 molecular structure
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3,5-difluoro-4-(trifluoromethyl)pyridin-2-amine

ChemBase ID: 11744
Molecular Formular: C6H3F5N2
Molecular Mass: 198.093436
Monoisotopic Mass: 198.02163921
SMILES and InChIs

SMILES:
c1(cnc(c(c1C(F)(F)F)F)N)F
Canonical SMILES:
Fc1cnc(c(c1C(F)(F)F)F)N
InChI:
InChI=1S/C6H3F5N2/c7-2-1-13-5(12)4(8)3(2)6(9,10)11/h1H,(H2,12,13)
InChIKey:
WCQXOZYOPSARGE-UHFFFAOYSA-N

Cite this record

CBID:11744 http://www.chembase.cn/molecule-11744.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3,5-difluoro-4-(trifluoromethyl)pyridin-2-amine
IUPAC Traditional name
3,5-difluoro-4-(trifluoromethyl)pyridin-2-amine
Synonyms
2-Amino-3,5-difluoro-4-(trifluoromethyl)pyridine
2-Amino-3,5-difluoro-4-(trifluoromethyl)pyridine
3,5-Difluoro-4-(trifluoromethyl)pyridin-2-amine
2-氨基-3,5-二氟-4-(三氟甲基)吡啶
CAS Number
883498-68-8
MDL Number
MFCD03840199
PubChem SID
160975051
PubChem CID
3483849

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 3483849 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 18.397932  H Acceptors
H Donor LogD (pH = 5.5) 1.6843289 
LogD (pH = 7.4) 1.6843569  Log P 1.6843573 
Molar Refractivity 35.3215 cm3 Polarizability 11.8650255 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)
Boiling Point
85-86°C/27mm expand Show data source
Density
1.524 expand Show data source
1.524 g/mL at 25 °C expand Show data source
Refractive Index
1.4630 expand Show data source
n20/D 1.463 expand Show data source
Storage Warning
IRRITANT expand Show data source
Irritant expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) 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
36/37/38 expand Show data source
Safety Statements
26 expand Show data source
TSCA Listed
false expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305 + P351 + P338 expand Show data source
Personal Protective Equipment
Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter expand Show data source
Purity
95% expand Show data source
Empirical Formula (Hill Notation)
C6H3F5N2 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 701033 external link
Packaging
250 mg in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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