Home > Compound List > Compound details
685109-10-8 molecular structure
click picture or here to close

7-bromo-5-nitro-1H-indazole

ChemBase ID: 40132
Molecular Formular: C7H4BrN3O2
Molecular Mass: 242.02956
Monoisotopic Mass: 240.94868838
SMILES and InChIs

SMILES:
c1c(cc(Br)c2c1cn[nH]2)[N+](=O)[O-]
Canonical SMILES:
[O-][N+](=O)c1cc(Br)c2c(c1)cn[nH]2
InChI:
InChI=1S/C7H4BrN3O2/c8-6-2-5(11(12)13)1-4-3-9-10-7(4)6/h1-3H,(H,9,10)
InChIKey:
FSHPSRISCPOKKQ-UHFFFAOYSA-N

Cite this record

CBID:40132 http://www.chembase.cn/molecule-40132.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
7-bromo-5-nitro-1H-indazole
IUPAC Traditional name
7-bromo-5-nitro-1H-indazole
Synonyms
7-Bromo-5-nitro-1H-indazole
CAS Number
685109-10-8
MDL Number
MFCD03617603
PubChem SID
162044895
PubChem CID
1481968

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 1481968 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 11.844218  H Acceptors
H Donor LogD (pH = 5.5) 2.0050385 
LogD (pH = 7.4) 2.0050292  Log P 2.0050445 
Molar Refractivity 51.0206 cm3 Polarizability 19.43192 Å3
Polar Surface Area 74.5 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
260 - 261 °C expand Show data source
260-261°C expand Show data source
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

DETAILS

DETAILS

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
    No data available
  • Searching...Please wait...

PATENTS

PATENTS

PubChem iconPubChem Patent Google Patent Search IconGoogle Patent

INTERNET

INTERNET

Baidu iconBaidu google iconGoogle