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1082041-90-4 molecular structure
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5-bromo-4-chloro-1H-indazole

ChemBase ID: 64850
Molecular Formular: C7H4BrClN2
Molecular Mass: 231.47706
Monoisotopic Mass: 229.92463782
SMILES and InChIs

SMILES:
c1(ccc2[nH]ncc2c1Cl)Br
Canonical SMILES:
Brc1ccc2c(c1Cl)cn[nH]2
InChI:
InChI=1S/C7H4BrClN2/c8-5-1-2-6-4(7(5)9)3-10-11-6/h1-3H,(H,10,11)
InChIKey:
GMGRNRQBEWCLKJ-UHFFFAOYSA-N

Cite this record

CBID:64850 http://www.chembase.cn/molecule-64850.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-bromo-4-chloro-1H-indazole
IUPAC Traditional name
5-bromo-4-chloro-1H-indazole
Synonyms
5-Bromo-4-chloro-1H-indazole
CAS Number
1082041-90-4
MDL Number
MFCD11007933
PubChem SID
162030589
PubChem CID
45790030

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Matrix Scientific
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Data Source Data ID
PubChem 45790030 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Molar Refractivity 48.5007 cm3 Polarizability 19.345314 Å3
Polar Surface Area 28.68 Å2 Rotatable Bonds
Lipinski's Rule of Five true  Acid pKa 13.257234 
H Acceptors H Donor
LogD (pH = 5.5) 2.6690907  LogD (pH = 7.4) 2.6691043 
Log P 2.669105 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false 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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