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20780-76-1 molecular structure
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5-iodo-2,3-dihydro-1H-indole-2,3-dione

ChemBase ID: 92932
Molecular Formular: C8H4INO2
Molecular Mass: 273.02733
Monoisotopic Mass: 272.92867637
SMILES and InChIs

SMILES:
N1C(=O)C(=O)c2c1ccc(c2)I
Canonical SMILES:
Ic1ccc2c(c1)C(=O)C(=O)N2
InChI:
InChI=1S/C8H4INO2/c9-4-1-2-6-5(3-4)7(11)8(12)10-6/h1-3H,(H,10,11,12)
InChIKey:
OEUGDMOJQQLVAZ-UHFFFAOYSA-N

Cite this record

CBID:92932 http://www.chembase.cn/molecule-92932.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-iodo-2,3-dihydro-1H-indole-2,3-dione
IUPAC Traditional name
5-iodo-1H-indole-2,3-dione
Synonyms
5-Iodoisatin
5-Iodoindolin-2,3-dione
5-Iodo-1H-indole-2,3-dione
5-Iodoisatin 98%
5-碘靛红
CAS Number
20780-76-1
EC Number
244-035-1
MDL Number
MFCD00016899
Beilstein Number
131248
PubChem SID
24848473
162079630
PubChem CID
88695

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 88695 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 8.9063635  H Acceptors
H Donor LogD (pH = 5.5) 2.5303261 
LogD (pH = 7.4) 2.5178347  Log P 2.530488 
Molar Refractivity 53.8375 cm3 Polarizability 19.881617 Å3
Polar Surface Area 46.17 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
276-280 °C(lit.) expand Show data source
276-280°C expand Show data source
ca 276°C dec. expand Show data source
Storage Warning
Harmful/Irritant/Light Sensitive/Moisture Sensitive/Store under Argon expand Show data source
Light Sensitive expand Show data source
European Hazard Symbols
Harmful Harmful (Xn) expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
22-36/37/38-43 expand Show data source
Safety Statements
26-36 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H302-H315-H317-H319-H335 expand Show data source
GHS Precautionary statements
P261-P280-P305 + P351 + P338 expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Faceshields, Gloves expand Show data source
Purity
97% expand Show data source
Grade
technical grade expand Show data source
Empirical Formula (Hill Notation)
C8H4INO2 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 140589 external link
Packaging
5, 25 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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