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196708-48-2 molecular structure
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methyl 2-chloro-4-(trifluoromethyl)pyridine-3-carboxylate

ChemBase ID: 44049
Molecular Formular: C8H5ClF3NO2
Molecular Mass: 239.5790096
Monoisotopic Mass: 238.99609075
SMILES and InChIs

SMILES:
c1(c(C(F)(F)F)ccnc1Cl)C(=O)OC
Canonical SMILES:
COC(=O)c1c(Cl)nccc1C(F)(F)F
InChI:
InChI=1S/C8H5ClF3NO2/c1-15-7(14)5-4(8(10,11)12)2-3-13-6(5)9/h2-3H,1H3
InChIKey:
FDASGHWJBUNFFL-UHFFFAOYSA-N

Cite this record

CBID:44049 http://www.chembase.cn/molecule-44049.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
methyl 2-chloro-4-(trifluoromethyl)pyridine-3-carboxylate
IUPAC Traditional name
methyl 2-chloro-4-(trifluoromethyl)pyridine-3-carboxylate
Synonyms
Methyl 2-chloro-4-(trifluoromethyl)nicotinate
CAS Number
196708-48-2
MDL Number
MFCD12827815
PubChem SID
162048812
PubChem CID
18374288

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 18374288 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.4611204  LogD (pH = 7.4) 2.4611206 
Log P 2.4611206  Molar Refractivity 47.7662 cm3
Polarizability 17.346052 Å3 Polar Surface Area 39.19 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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