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36760-19-7 molecular structure
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5-bromo-3-chloro-1H-indazole

ChemBase ID: 50844
Molecular Formular: C7H4BrClN2
Molecular Mass: 231.47706
Monoisotopic Mass: 229.92463782
SMILES and InChIs

SMILES:
c12c(n[nH]c1ccc(c2)Br)Cl
Canonical SMILES:
Brc1ccc2c(c1)c(Cl)n[nH]2
InChI:
InChI=1S/C7H4BrClN2/c8-4-1-2-6-5(3-4)7(9)11-10-6/h1-3H,(H,10,11)
InChIKey:
SWJXMRPKABLFAG-UHFFFAOYSA-N

Cite this record

CBID:50844 http://www.chembase.cn/molecule-50844.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-bromo-3-chloro-1H-indazole
IUPAC Traditional name
5-bromo-3-chloro-1H-indazole
Synonyms
5-Bromo-3-chloro-1H-indazole
5-Bromo-3-chloro-1H-indazole 95%
CAS Number
36760-19-7
MDL Number
MFCD06738284
PubChem SID
162055607
PubChem CID
24728237

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 11.523537  H Acceptors
H Donor LogD (pH = 5.5) 2.889281 
LogD (pH = 7.4) 2.8892503  Log P 2.8892822 
Molar Refractivity 49.562 cm3 Polarizability 19.39795 Å3
Polar Surface Area 28.68 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
Storage Warning
IRRITANT expand Show data source
Irritant expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source
Purity
>95% expand Show data source
95+% expand Show data source
98% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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