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766557-61-3 molecular structure
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3-iodo-2-(propan-2-yloxy)pyridine

ChemBase ID: 16200
Molecular Formular: C8H10INO
Molecular Mass: 263.07557
Monoisotopic Mass: 262.98071195
SMILES and InChIs

SMILES:
c1cnc(c(c1)I)OC(C)C
Canonical SMILES:
CC(Oc1ncccc1I)C
InChI:
InChI=1S/C8H10INO/c1-6(2)11-8-7(9)4-3-5-10-8/h3-6H,1-2H3
InChIKey:
MXOOTBPBNFQVQE-UHFFFAOYSA-N

Cite this record

CBID:16200 http://www.chembase.cn/molecule-16200.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-iodo-2-(propan-2-yloxy)pyridine
IUPAC Traditional name
3-iodo-2-isopropoxypyridine
Synonyms
2-Isopropoxy-3-iodo-pyridine
3-Iodo-2-isopropoxypyridine
2-Isopropoxy-3-iodo-pyridine
3-碘-2-异丙氧基吡啶
CAS Number
766557-61-3
MDL Number
MFCD06659009
PubChem SID
160979507
PubChem CID
17750185

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.8946576  LogD (pH = 7.4) 2.8946867 
Log P 2.8946872  Molar Refractivity 53.2077 cm3
Polarizability 20.832424 Å3 Polar Surface Area 22.12 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
Storage Warning
IRRITANT expand Show data source
Light Sensitive expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-37 expand Show data source
TSCA Listed
false expand Show data source
expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305+P351+P338-P302+P352-P321-P405-P501A expand Show data source
Purity
97% expand Show data source
98% expand Show data source
99% expand Show data source
Empirical Formula (Hill Notation)
C8H10INO expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - ADE000296 external link
Other Notes
Please note that Sigma-Aldrich does not collect analytical data for AldrichCPR products and that all sales are final.All AldrichCPR products, and other building blocks or screening compounds that are part of this collection, are also available as custom packaged libraries - for more details about this service or for further information on this product, please contact us at AldrichCPR@sial.com
Legal Information
Product of Adesis

REFERENCES

REFERENCES

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PATENTS

PATENTS

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