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505084-56-0 molecular structure
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2-chloro-3-iodo-5-(trifluoromethyl)pyridine

ChemBase ID: 54460
Molecular Formular: C6H2ClF3IN
Molecular Mass: 307.4394596
Monoisotopic Mass: 306.88725941
SMILES and InChIs

SMILES:
c1(cnc(c(c1)I)Cl)C(F)(F)F
Canonical SMILES:
Clc1ncc(cc1I)C(F)(F)F
InChI:
InChI=1S/C6H2ClF3IN/c7-5-4(11)1-3(2-12-5)6(8,9)10/h1-2H
InChIKey:
ARJOLVRUWVHCRI-UHFFFAOYSA-N

Cite this record

CBID:54460 http://www.chembase.cn/molecule-54460.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-chloro-3-iodo-5-(trifluoromethyl)pyridine
IUPAC Traditional name
2-chloro-3-iodo-5-(trifluoromethyl)pyridine
Synonyms
2-Chloro-3-iodo-5-(trifluoromethyl)pyridine
2-Chloro-3-iodo-5-(trifluoromethyl)pyridine
CAS Number
505084-56-0
MDL Number
MFCD08741352
PubChem SID
162059223
PubChem CID
10990462

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.386588  LogD (pH = 7.4) 3.386588 
Log P 3.386588  Molar Refractivity 49.1034 cm3
Polarizability 18.420723 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
Harmful/Irritant expand Show data source
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
TSCA Listed
false expand Show data source
Purity
97% expand Show data source
98% expand Show data source
Empirical Formula (Hill Notation)
C6H2ClF3IN expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - ADE000146 external link
Other Notes
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REFERENCES

REFERENCES

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PATENTS

PATENTS

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