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155377-05-2 molecular structure
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methyl 6-(trifluoromethyl)pyridine-2-carboxylate

ChemBase ID: 797465
Molecular Formular: C8H6F3NO2
Molecular Mass: 205.1339496
Monoisotopic Mass: 205.0350631
SMILES and InChIs

SMILES:
n1c(cccc1C(F)(F)F)C(=O)OC
Canonical SMILES:
COC(=O)c1cccc(n1)C(F)(F)F
InChI:
InChI=1S/C8H6F3NO2/c1-14-7(13)5-3-2-4-6(12-5)8(9,10)11/h2-4H,1H3
InChIKey:
AYABEJGGSWJVPN-UHFFFAOYSA-N

Cite this record

CBID:797465 http://www.chembase.cn/molecule-797465.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
methyl 6-(trifluoromethyl)pyridine-2-carboxylate
IUPAC Traditional name
methyl 6-(trifluoromethyl)pyridine-2-carboxylate
Synonyms
6-Trifluoromethyl-pyridine-2-carboxylic acid methyl ester
CAS Number
155377-05-2

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.2085993  LogD (pH = 7.4) 2.2085996 
Log P 2.2085996  Molar Refractivity 41.1561 cm3
Polarizability 15.271007 Å3 Polar Surface Area 39.19 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
97% expand Show data source
98% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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