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936841-73-5 molecular structure
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5-fluoro-2-(trifluoromethyl)pyridine

ChemBase ID: 22453
Molecular Formular: C6H3F4N
Molecular Mass: 165.0883328
Monoisotopic Mass: 165.02016198
SMILES and InChIs

SMILES:
c1(cnc(cc1)C(F)(F)F)F
Canonical SMILES:
Fc1ccc(nc1)C(F)(F)F
InChI:
InChI=1S/C6H3F4N/c7-4-1-2-5(11-3-4)6(8,9)10/h1-3H
InChIKey:
URVIJEPCSODFNU-UHFFFAOYSA-N

Cite this record

CBID:22453 http://www.chembase.cn/molecule-22453.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-fluoro-2-(trifluoromethyl)pyridine
IUPAC Traditional name
5-fluoro-2-(trifluoromethyl)pyridine
Synonyms
5-Fluoro-2-(trifluoromethyl)pyridine
CAS Number
936841-73-5
MDL Number
MFCD09864698
PubChem SID
160985760
PubChem CID
26986205

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.161974  LogD (pH = 7.4) 2.1619742 
Log P 2.1619742  Molar Refractivity 29.7192 cm3
Polarizability 10.68255 Å3 Polar Surface Area 12.89 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
Storage Warning
Flammable/Irritant expand Show data source
IRRITANT, FLAMMABLE expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source
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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