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247564-55-2 molecular structure
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4,7-difluoro-1H-indole

ChemBase ID: 99785
Molecular Formular: C8H5F2N
Molecular Mass: 153.1288064
Monoisotopic Mass: 153.03900561
SMILES and InChIs

SMILES:
[nH]1c2c(c(ccc2F)F)cc1
Canonical SMILES:
Fc1ccc(c2c1[nH]cc2)F
InChI:
InChI=1S/C8H5F2N/c9-6-1-2-7(10)8-5(6)3-4-11-8/h1-4,11H
InChIKey:
WXDUAQYBARJXOQ-UHFFFAOYSA-N

Cite this record

CBID:99785 http://www.chembase.cn/molecule-99785.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4,7-difluoro-1H-indole
IUPAC Traditional name
4,7-difluoro-1H-indole
Synonyms
4,7-Difluoro-1H-indole
CAS Number
247564-55-2
MDL Number
MFCD01075214
PubChem SID
162086033
PubChem CID
2778734

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 2778734 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 14.477632  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 14.862521 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
Irritant 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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