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6850-23-3 molecular structure
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1-methyl-6-nitro-1H-indazole

ChemBase ID: 43104
Molecular Formular: C8H7N3O2
Molecular Mass: 177.16008
Monoisotopic Mass: 177.05382648
SMILES and InChIs

SMILES:
c1c(cc2c(c1)cnn2C)[N+](=O)[O-]
Canonical SMILES:
[O-][N+](=O)c1cc2c(cc1)cnn2C
InChI:
InChI=1S/C8H7N3O2/c1-10-8-4-7(11(12)13)3-2-6(8)5-9-10/h2-5H,1H3
InChIKey:
TUWHJYXETJCCPJ-UHFFFAOYSA-N

Cite this record

CBID:43104 http://www.chembase.cn/molecule-43104.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-methyl-6-nitro-1H-indazole
IUPAC Traditional name
1-methyl-6-nitroindazole
Synonyms
1-Methyl-6-nitro-1H-indazole
1-Methyl-6-nitro-1H-indazole
1-甲基-6-硝基-1H-吲唑
CAS Number
6850-23-3
MDL Number
MFCD00456124
PubChem SID
162047867
PubChem CID
81290

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.3599625  LogD (pH = 7.4) 1.3599678 
Log P 1.359968  Molar Refractivity 57.6096 cm3
Polarizability 18.268103 Å3 Polar Surface Area 60.96 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
122 - 123 °C expand Show data source
122-123°C expand Show data source
125-126°C expand Show data source
Storage Warning
IRRITANT expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
MSDS Link
Download expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-37 expand Show data source
TSCA Listed
false expand Show data source
expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305+P351+P338-P302+P352-P321-P405-P501A 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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