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153034-86-7 molecular structure
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2-chloro-4-iodopyridine

ChemBase ID: 12412
Molecular Formular: C5H3ClIN
Molecular Mass: 239.44149
Monoisotopic Mass: 238.89987478
SMILES and InChIs

SMILES:
c1cnc(cc1I)Cl
Canonical SMILES:
Ic1ccnc(c1)Cl
InChI:
InChI=1S/C5H3ClIN/c6-5-3-4(7)1-2-8-5/h1-3H
InChIKey:
KJKIPRQNFDUULB-UHFFFAOYSA-N

Cite this record

CBID:12412 http://www.chembase.cn/molecule-12412.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-chloro-4-iodopyridine
IUPAC Traditional name
2-chloro-4-iodopyridine
Synonyms
4-Iodo-2-chloropyridine
2-Chloro-4-iodopyridine
2-Chloro-4-iodopyridine
2-Chloro-4-iodo-pyridine
2-氯-4-碘吡啶
CAS Number
153034-86-7
EC Number
000-000-0
MDL Number
MFCD01861983
Beilstein Number
108668
PubChem SID
160975719
24883533
PubChem CID
1516511

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Lipinski's Rule of Five true  H Acceptors
H Donor LogD (pH = 5.5) 2.508738 
LogD (pH = 7.4) 2.5087397  Log P 2.5087397 
Molar Refractivity 43.1297 cm3 Polarizability 16.709862 Å3
Polar Surface Area 12.89 Å2 Rotatable Bonds

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Chloroform expand Show data source
Ethyl Acetate expand Show data source
Apperance
Off-White Solid expand Show data source
off-white to light yellow crystal expand Show data source
Melting Point
41.2-41.3°C expand Show data source
42-43 °C(lit.) expand Show data source
42-43°C expand Show data source
42-44°C expand Show data source
42-44°C expand Show data source
Flash Point
>110 °C expand Show data source
>110°C expand Show data source
>230 °F expand Show data source
Hydrophobicity(logP)
2.594 expand Show data source
Storage Warning
IRRITANT expand Show data source
Irritant/Light Sensitive expand Show data source
Light Sensitive expand Show data source
European Hazard Symbols
X expand Show data source
Harmful Harmful (Xn) expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
20/21/22-36/37/38 expand Show data source
22-41-43 expand Show data source
Safety Statements
26-36/37 expand Show data source
26-36/37/39 expand Show data source
TSCA Listed
false expand Show data source
expand Show data source
GHS Pictograms
GHS05 expand Show data source
GHS06 expand Show data source
GHS07 expand Show data source
GHS Signal Word
Danger expand Show data source
GHS Hazard statements
H301-H311-H332-H315-H319-H335 expand Show data source
H302-H317-H318 expand Show data source
GHS Precautionary statements
P261-P301+P310-P305+P351+P338-P361-P405-P501A expand Show data source
P280-P305 + P351 + P338 expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Faceshields, Gloves expand Show data source
Purity
95% expand Show data source
97% expand Show data source
98% expand Show data source
99% expand Show data source
Certificate of Analysis
Download expand Show data source
Empirical Formula (Hill Notation)
C5H3ClIN expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 647403 external link
Packaging
1, 5 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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