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1045858-04-5 molecular structure
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5-bromo-2-iodopyridin-3-yl acetate

ChemBase ID: 32443
Molecular Formular: C7H5BrINO2
Molecular Mass: 341.92857
Monoisotopic Mass: 340.85483841
SMILES and InChIs

SMILES:
c1(cnc(c(c1)OC(=O)C)I)Br
Canonical SMILES:
CC(=O)Oc1cc(Br)cnc1I
InChI:
InChI=1S/C7H5BrINO2/c1-4(11)12-6-2-5(8)3-10-7(6)9/h2-3H,1H3
InChIKey:
WQSPIUWOXFHIBZ-UHFFFAOYSA-N

Cite this record

CBID:32443 http://www.chembase.cn/molecule-32443.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-bromo-2-iodopyridin-3-yl acetate
IUPAC Traditional name
5-bromo-2-iodopyridin-3-yl acetate
Synonyms
5-Bromo-2-iodopyridin-3-yl acetate
5-Bromo-2-iodopyridin-3-yl acetate
CAS Number
1045858-04-5
MDL Number
MFCD11052836
PubChem SID
160995750
PubChem CID
45361732

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.0931191  LogD (pH = 7.4) 2.0931191 
Log P 2.0931191  Molar Refractivity 55.7269 cm3
Polarizability 22.453537 Å3 Polar Surface Area 39.19 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
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
Empirical Formula (Hill Notation)
C7H5BrINO2 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - ADE000446 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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