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199526-97-1 molecular structure
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4,6-difluoro-1H-indole

ChemBase ID: 21419
Molecular Formular: C8H5F2N
Molecular Mass: 153.1288064
Monoisotopic Mass: 153.03900561
SMILES and InChIs

SMILES:
c1c(cc2c(c1F)cc[nH]2)F
Canonical SMILES:
Fc1cc(F)c2c(c1)[nH]cc2
InChI:
InChI=1S/C8H5F2N/c9-5-3-7(10)6-1-2-11-8(6)4-5/h1-4,11H
InChIKey:
MHICCULQVCEWFH-UHFFFAOYSA-N

Cite this record

CBID:21419 http://www.chembase.cn/molecule-21419.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4,6-difluoro-1H-indole
IUPAC Traditional name
4,6-difluoro-1H-indole
Synonyms
4,6-Difluoro-1H-indole
4,6-Difluoroindole
4,6-Difluoroindole
4,6-二氟吲哚
CAS Number
199526-97-1
MDL Number
MFCD01075213
PubChem SID
160984726
PubChem CID
2778736

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 15.793929  H Acceptors
H Donor LogD (pH = 5.5) 2.3574116 
LogD (pH = 7.4) 2.3574116  Log P 2.3574116 
Molar Refractivity 37.5773 cm3 Polarizability 14.855751 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/Store under inert gas/Keep Cold 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
23-26-37-60 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
97% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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