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13600-48-1 molecular structure
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2-chloro-6-methyl-4-(trifluoromethyl)pyridine-3-carbonitrile

ChemBase ID: 44167
Molecular Formular: C8H4ClF3N2
Molecular Mass: 220.5789696
Monoisotopic Mass: 220.00151048
SMILES and InChIs

SMILES:
c1c(nc(c(c1C(F)(F)F)C#N)Cl)C
Canonical SMILES:
N#Cc1c(Cl)nc(cc1C(F)(F)F)C
InChI:
InChI=1S/C8H4ClF3N2/c1-4-2-6(8(10,11)12)5(3-13)7(9)14-4/h2H,1H3
InChIKey:
LNJOJFNFYGSCCR-UHFFFAOYSA-N

Cite this record

CBID:44167 http://www.chembase.cn/molecule-44167.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-chloro-6-methyl-4-(trifluoromethyl)pyridine-3-carbonitrile
IUPAC Traditional name
2-chloro-6-methyl-4-(trifluoromethyl)pyridine-3-carbonitrile
Synonyms
2-Chloro-6-methyl-4-(trifluoromethyl)-nicotinonitrile
2-chloro-6-methyl-4-(trifluoromethyl)nicotinonitrile
CAS Number
13600-48-1
MDL Number
MFCD10568352
PubChem SID
162048930
PubChem CID
12536409

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 12536409 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.44511  LogD (pH = 7.4) 2.44511 
Log P 2.44511  Molar Refractivity 46.054 cm3
Polarizability 16.375418 Å3 Polar Surface Area 36.68 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
Oil expand Show data source
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source
Purity
>95% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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