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70158-59-7 molecular structure
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2,5-dichloro-3-(trifluoromethyl)pyridine

ChemBase ID: 45048
Molecular Formular: C6H2Cl2F3N
Molecular Mass: 215.9879896
Monoisotopic Mass: 214.95163909
SMILES and InChIs

SMILES:
c1(C(F)(F)F)c(ncc(c1)Cl)Cl
Canonical SMILES:
Clc1cnc(c(c1)C(F)(F)F)Cl
InChI:
InChI=1S/C6H2Cl2F3N/c7-3-1-4(6(9,10)11)5(8)12-2-3/h1-2H
InChIKey:
CZVBTOGZRGRJSC-UHFFFAOYSA-N

Cite this record

CBID:45048 http://www.chembase.cn/molecule-45048.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2,5-dichloro-3-(trifluoromethyl)pyridine
IUPAC Traditional name
2,5-dichloro-3-(trifluoromethyl)pyridine
Synonyms
2,5-Dichloro-3-(trifluoromethyl)pyridine
CAS Number
70158-59-7
MDL Number
MFCD00042244
PubChem SID
162049811
PubChem CID
11042144

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.0616884  LogD (pH = 7.4) 3.0616884 
Log P 3.0616884  Molar Refractivity 40.5457 cm3
Polarizability 14.82081 Å3 Polar Surface Area 12.89 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Boiling Point
80 - 82 °C @ 26 mm Hg expand Show data source
80-82/26mmHg expand Show data source
Storage Warning
IRRITANT expand Show data source
Irritant expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source
Purity
>97% expand Show data source
97% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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