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134161-12-9 molecular structure
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3-chloro-2-iodo-5-(trifluoromethyl)pyridine

ChemBase ID: 22477
Molecular Formular: C6H2ClF3IN
Molecular Mass: 307.4394596
Monoisotopic Mass: 306.88725941
SMILES and InChIs

SMILES:
c1(c(cc(cn1)C(F)(F)F)Cl)I
Canonical SMILES:
Ic1ncc(cc1Cl)C(F)(F)F
InChI:
InChI=1S/C6H2ClF3IN/c7-4-1-3(6(8,9)10)2-12-5(4)11/h1-2H
InChIKey:
XUKSELWKZDQLON-UHFFFAOYSA-N

Cite this record

CBID:22477 http://www.chembase.cn/molecule-22477.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-chloro-2-iodo-5-(trifluoromethyl)pyridine
IUPAC Traditional name
3-chloro-2-iodo-5-(trifluoromethyl)pyridine
Synonyms
3-Chloro-2-iodo-5-trifluoromethylpyridine
3-Chloro-2-iodo-5-(trifluoromethyl)pyridine
CAS Number
134161-12-9
MDL Number
MFCD09264543
PubChem SID
160985784
PubChem CID
15933911

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 15933911 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
LogD (pH = 7.4) 3.1989987  Log P 3.1989987 
Molar Refractivity 47.7502 cm3 Polarizability 18.451725 Å3
Polar Surface Area 12.89 Å2 Rotatable Bonds
Lipinski's Rule of Five true  H Acceptors
H Donor LogD (pH = 5.5) 3.1989985 

PROPERTIES

PROPERTIES

Physical Property Safety Information Bioassay(PubChem)
Melting Point
39 - 41 oC expand Show data source
39-41°C expand Show data source
Storage Warning
Harmful/Irritant/Light Sensitive/Store under Argon expand Show data source
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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