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74209-25-9 molecular structure
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3-bromo-1-methyl-5-nitro-1H-indazole

ChemBase ID: 42841
Molecular Formular: C8H6BrN3O2
Molecular Mass: 256.05614
Monoisotopic Mass: 254.96433845
SMILES and InChIs

SMILES:
c1(ccc2c(c1)c(nn2C)Br)[N+](=O)[O-]
Canonical SMILES:
[O-][N+](=O)c1ccc2c(c1)c(Br)nn2C
InChI:
InChI=1S/C8H6BrN3O2/c1-11-7-3-2-5(12(13)14)4-6(7)8(9)10-11/h2-4H,1H3
InChIKey:
QWSNHRDLAUTWJP-UHFFFAOYSA-N

Cite this record

CBID:42841 http://www.chembase.cn/molecule-42841.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-bromo-1-methyl-5-nitro-1H-indazole
IUPAC Traditional name
3-bromo-1-methyl-5-nitroindazole
Synonyms
3-Bromo-1-methyl-5-nitro-1H-indazole
CAS Number
74209-25-9
MDL Number
MFCD09607930
PubChem SID
162047604
PubChem CID
9964977

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 9964977 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.3342423  LogD (pH = 7.4) 2.3342426 
Log P 2.3342426  Molar Refractivity 67.0788 cm3
Polarizability 21.21891 Å3 Polar Surface Area 63.64 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
220 - 222 °C expand Show data source
220-222°C expand Show data source
Storage Warning
Harmful/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

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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