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20780-74-9 molecular structure
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7-bromo-2,3-dihydro-1H-indole-2,3-dione

ChemBase ID: 67597
Molecular Formular: C8H4BrNO2
Molecular Mass: 226.02686
Monoisotopic Mass: 224.94254037
SMILES and InChIs

SMILES:
N1C(=O)C(=O)c2cccc(c12)Br
Canonical SMILES:
O=C1Nc2c(C1=O)cccc2Br
InChI:
InChI=1S/C8H4BrNO2/c9-5-3-1-2-4-6(5)10-8(12)7(4)11/h1-3H,(H,10,11,12)
InChIKey:
OCVKSIWBTJCXPV-UHFFFAOYSA-N

Cite this record

CBID:67597 http://www.chembase.cn/molecule-67597.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
7-bromo-2,3-dihydro-1H-indole-2,3-dione
IUPAC Traditional name
7-bromo-1H-indole-2,3-dione
Synonyms
7-Bromo-2,3-dioxoindoline
7-Bromo-2,3-indolinedione
7-Bromoindoline-2,3-dione
7-Bromo-1H-indole-2,3-dione
7-Bromoisatin 97%
7-Bromoisatin
7-Bromo-2,3-dioxoindoline
7-Bromoindole-1H-2,3-dione
7-Bromoisatin
7-Bromo-1H-indole-2,3-dione
7-溴-2,3-二氧代吲哚啉
7-溴吲哚-1H-2,3-二酮
7-溴靛红
CAS Number
20780-74-9
MDL Number
MFCD00774354
PubChem SID
24885470
162033332
PubChem CID
2302353

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 8.479688  H Acceptors
H Donor LogD (pH = 5.5) 2.369864 
LogD (pH = 7.4) 2.3373704  Log P 2.3702962 
Molar Refractivity 48.0978 cm3 Polarizability 17.512556 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
186 - 188°C expand Show data source
191-198 °C expand Show data source
191-198°C expand Show data source
195-199°C expand Show data source
Hydrophobicity(logP)
1.691 expand Show data source
Storage Warning
Harmful/Irritant/Corrosive/Light Sensitive/Moisture Sensitive/Keep Cold/Store under Argon expand Show data source
IRRITANT expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
Harmful Harmful (Xn) expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
22-37/38-41 expand Show data source
36/37/38 expand Show data source
Safety Statements
26-37 expand Show data source
26-39 expand Show data source
TSCA Listed
false expand Show data source
expand Show data source
GHS Pictograms
GHS05 expand Show data source
GHS07 expand Show data source
GHS Signal Word
Danger expand Show data source
GHS Hazard statements
H302-H315-H318-H335 expand Show data source
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P280-P305 + P351 + P338 expand Show data source
P261-P305+P351+P338-P302+P352-P321-P405-P501A 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
95+% expand Show data source
97% expand Show data source
98% expand Show data source
Empirical Formula (Hill Notation)
C8H4BrNO2 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 679127 external link
Packaging
1 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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