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879326-76-8 molecular structure
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5-iodopyridine-3-carbaldehyde

ChemBase ID: 22334
Molecular Formular: C6H4INO
Molecular Mass: 233.00653
Monoisotopic Mass: 232.93376175
SMILES and InChIs

SMILES:
c1(cncc(c1)C=O)I
Canonical SMILES:
Ic1cc(C=O)cnc1
InChI:
InChI=1S/C6H4INO/c7-6-1-5(4-9)2-8-3-6/h1-4H
InChIKey:
IGCFPWASPXMWNO-UHFFFAOYSA-N

Cite this record

CBID:22334 http://www.chembase.cn/molecule-22334.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-iodopyridine-3-carbaldehyde
IUPAC Traditional name
5-iodopyridine-3-carbaldehyde
Synonyms
5-Iodo-pyridine-3-carbaldehyde
5-Iodo-pyridine-3-carbaldehyde
CAS Number
879326-76-8
MDL Number
MFCD08457772
PubChem SID
160985641
PubChem CID
23436817

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.3967944  LogD (pH = 7.4) 1.3970174 
Log P 1.3970202  Molar Refractivity 43.8476 cm3
Polarizability 16.637463 Å3 Polar Surface Area 29.96 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
148-149°C expand Show data source
Storage Warning
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)
C6H4INO expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - ADE000370 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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INTERNET

INTERNET

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