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80166-90-1 molecular structure
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5-bromo-7-nitro-2,3-dihydro-1H-indole

ChemBase ID: 61524
Molecular Formular: C8H7BrN2O2
Molecular Mass: 243.05738
Monoisotopic Mass: 241.96908947
SMILES and InChIs

SMILES:
c1(cc(c2c(c1)CCN2)[N+](=O)[O-])Br
Canonical SMILES:
Brc1cc2CCNc2c(c1)[N+](=O)[O-]
InChI:
InChI=1S/C8H7BrN2O2/c9-6-3-5-1-2-10-8(5)7(4-6)11(12)13/h3-4,10H,1-2H2
InChIKey:
VXKXMHDXFLFIFI-UHFFFAOYSA-N

Cite this record

CBID:61524 http://www.chembase.cn/molecule-61524.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-bromo-7-nitro-2,3-dihydro-1H-indole
IUPAC Traditional name
5-bromo-7-nitro-2,3-dihydro-1H-indole
Synonyms
5-Bromo-7-nitroindoline
5-Bromo-7-nitroindoline
5-溴-7-硝基二氢吲哚
CAS Number
80166-90-1
EC Number
279-411-4
MDL Number
MFCD00005708
Beilstein Number
1373199
PubChem SID
162027265
PubChem CID
3018911

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 3018911 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 12.624566  H Acceptors
H Donor LogD (pH = 5.5) 2.8446493 
LogD (pH = 7.4) 2.8446493  Log P 2.8446493 
Molar Refractivity 53.5047 cm3 Polarizability 19.201897 Å3
Polar Surface Area 55.17 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
128-133°C expand Show data source
Storage Warning
IRRITANT expand Show data source
European Hazard Symbols
X expand Show data source
UN Number
UN2811 expand Show data source
MSDS Link
Download expand Show data source
Hazard Class
6.1 expand Show data source
Packing Group
III expand Show data source
Risk Statements
20/21/22-36/37/38 expand Show data source
Safety Statements
26-36/37 expand Show data source
TSCA Listed
false expand Show data source
expand Show data source
GHS Pictograms
GHS06 expand Show data source
GHS Hazard statements
H331-H302-H312-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

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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