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883500-66-1 molecular structure
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4-bromo-7-fluoro-1H-indole

ChemBase ID: 12429
Molecular Formular: C8H5BrFN
Molecular Mass: 214.0344032
Monoisotopic Mass: 212.95893939
SMILES and InChIs

SMILES:
[nH]1ccc2c(ccc(c12)F)Br
Canonical SMILES:
Brc1ccc(c2c1cc[nH]2)F
InChI:
InChI=1S/C8H5BrFN/c9-6-1-2-7(10)8-5(6)3-4-11-8/h1-4,11H
InChIKey:
PBQKMEMSAFAVKF-UHFFFAOYSA-N

Cite this record

CBID:12429 http://www.chembase.cn/molecule-12429.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-bromo-7-fluoro-1H-indole
IUPAC Traditional name
4-bromo-7-fluoro-1H-indole
Synonyms
4-Bromo-7-fluoro-1H-indole
4-Bromo-7-fluoroindole
4-Bromo-7-fluoroindole
4-溴-7-氟吲哚
CAS Number
883500-66-1
MDL Number
MFCD03095318
PubChem SID
160975736
PubChem CID
3822541

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 3822541 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 14.473534  H Acceptors
H Donor LogD (pH = 5.5) 2.9834623 
LogD (pH = 7.4) 2.9834623  Log P 2.9834623 
Molar Refractivity 44.9837 cm3 Polarizability 17.987906 Å3
Polar Surface Area 15.79 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
Storage Warning
Air Sensitive expand Show data source
IRRITANT expand Show data source
Irritant/Light Sensitive/Keep Cold/Store under Argon expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
MSDS Link
Download expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-37-60 expand Show data source
TSCA Listed
false expand Show data source
expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305+P351+P338-P302+P352-P321-P405-P501A expand Show data source
Purity
95% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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