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1242336-51-1 molecular structure
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5-bromo-6-fluoro-2,1,3-benzothiadiazole

ChemBase ID: 291561
Molecular Formular: C6H2BrFN2S
Molecular Mass: 233.0608832
Monoisotopic Mass: 231.91060929
SMILES and InChIs

SMILES:
Fc1cc2nsnc2cc1Br
Canonical SMILES:
Brc1cc2nsnc2cc1F
InChI:
InChI=1S/C6H2BrFN2S/c7-3-1-5-6(2-4(3)8)10-11-9-5/h1-2H
InChIKey:
ASAVGHCROROMLC-UHFFFAOYSA-N

Cite this record

CBID:291561 http://www.chembase.cn/molecule-291561.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-bromo-6-fluoro-2,1,3-benzothiadiazole
IUPAC Traditional name
5-bromo-6-fluoro-2,1,3-benzothiadiazole
Synonyms
5-Bromo-6-fluorobenzo[c][1,2,5]thiadiazole
CAS Number
1242336-51-1
MDL Number
MFCD16660290
PubChem SID
180677092
PubChem CID
53216850

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Bide Pharmatech
BD231506 Please log in.
Data Source Data ID
PubChem 53216850 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.0283294  LogD (pH = 7.4) 3.0283294 
Log P 3.0283294  Molar Refractivity 44.3796 cm3
Polarizability 17.487337 Å3 Polar Surface Area 25.78 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
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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