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590371-73-6 molecular structure
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2-iodo-5-(trifluoromethyl)pyridine

ChemBase ID: 23780
Molecular Formular: C6H3F3IN
Molecular Mass: 272.9943996
Monoisotopic Mass: 272.92623176
SMILES and InChIs

SMILES:
c1(cnc(cc1)I)C(F)(F)F
Canonical SMILES:
Ic1ccc(cn1)C(F)(F)F
InChI:
InChI=1S/C6H3F3IN/c7-6(8,9)4-1-2-5(10)11-3-4/h1-3H
InChIKey:
WSEVWIIOEQZEOU-UHFFFAOYSA-N

Cite this record

CBID:23780 http://www.chembase.cn/molecule-23780.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-iodo-5-(trifluoromethyl)pyridine
IUPAC Traditional name
2-iodo-5-(trifluoromethyl)pyridine
Synonyms
2-Iodo-5-trifluoromethyl-pyridine
2-Iodo-5-trifluoromethylpyridine
2-Iodo-5-(trifluoromethyl)pyridine
2-Iodo-5-trifluoromethyl-pyridine
CAS Number
590371-73-6
100366-75-4
MDL Number
MFCD08741351
PubChem SID
160987087
PubChem CID
22147841

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.5949492  LogD (pH = 7.4) 2.594954 
Log P 2.594954  Molar Refractivity 42.9454 cm3
Polarizability 16.401548 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)
Melting Point
79-83°C expand Show data source
Storage Warning
IRRITANT expand Show data source
Irritant/Keep Cold expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
TSCA Listed
false expand Show data source
Purity
95+% expand Show data source
97% expand Show data source
98% expand Show data source
Empirical Formula (Hill Notation)
C6H3F3IN expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - ADE000407 external link
Other Notes
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Legal Information
Product of Adesis

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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