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117519-12-7 molecular structure
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6-chloro-3-nitro-2-(trifluoromethyl)pyridine

ChemBase ID: 798236
Molecular Formular: C6H2ClF3N2O2
Molecular Mass: 226.5404896
Monoisotopic Mass: 225.97568965
SMILES and InChIs

SMILES:
n1c(c(ccc1Cl)[N+](=O)[O-])C(F)(F)F
Canonical SMILES:
FC(c1nc(Cl)ccc1[N+](=O)[O-])(F)F
InChI:
InChI=1S/C6H2ClF3N2O2/c7-4-2-1-3(12(13)14)5(11-4)6(8,9)10/h1-2H
InChIKey:
KCFXQCGFWFTDPI-UHFFFAOYSA-N

Cite this record

CBID:798236 http://www.chembase.cn/molecule-798236.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
6-chloro-3-nitro-2-(trifluoromethyl)pyridine
IUPAC Traditional name
6-chloro-3-nitro-2-(trifluoromethyl)pyridine
Synonyms
6-Chloro-3-nitro-2-(trifluoromethyl)pyridine
CAS Number
117519-12-7

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O10690 external link Add to cart
Data Source Data ID Price
A&J Pharmtech
AJA-O10690 external link Add to cart Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.7834783  LogD (pH = 7.4) 2.7834783 
Log P 2.7834783  Molar Refractivity 41.6894 cm3
Polarizability 14.990453 Å3 Polar Surface Area 56.03 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
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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