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1203952-88-8 molecular structure
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methyl 3-(trifluoromethyl)pyridine-4-carboxylate

ChemBase ID: 51851
Molecular Formular: C8H6F3NO2
Molecular Mass: 205.1339496
Monoisotopic Mass: 205.0350631
SMILES and InChIs

SMILES:
c1(C(F)(F)F)c(C(=O)OC)ccnc1
Canonical SMILES:
COC(=O)c1ccncc1C(F)(F)F
InChI:
InChI=1S/C8H6F3NO2/c1-14-7(13)5-2-3-12-4-6(5)8(9,10)11/h2-4H,1H3
InChIKey:
GTTUAWQPZYOVBF-UHFFFAOYSA-N

Cite this record

CBID:51851 http://www.chembase.cn/molecule-51851.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
methyl 3-(trifluoromethyl)pyridine-4-carboxylate
IUPAC Traditional name
methyl 3-(trifluoromethyl)pyridine-4-carboxylate
Synonyms
Methyl 3-(trifluoromethyl)pyridine-4-carboxylate
CAS Number
1203952-88-8
MDL Number
MFCD14698095
PubChem SID
162056614
PubChem CID
46311187

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 46311187 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.6363988  LogD (pH = 7.4) 1.6368926 
Log P 1.6368989  Molar Refractivity 41.9001 cm3
Polarizability 15.263825 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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