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6343-86-8 molecular structure
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5-chloro-2,1,3-benzoselenadiazole

ChemBase ID: 164133
Molecular Formular: C6H3ClN2Se
Molecular Mass: 217.51442
Monoisotopic Mass: 217.91499679
SMILES and InChIs

SMILES:
c1c2c(ccc1Cl)n[se]n2
Canonical SMILES:
Clc1ccc2c(c1)n[se]n2
InChI:
InChI=1S/C6H3ClN2Se/c7-4-1-2-5-6(3-4)9-10-8-5/h1-3H
InChIKey:
CTMDEMMDWLZMIP-UHFFFAOYSA-N

Cite this record

CBID:164133 http://www.chembase.cn/molecule-164133.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-chloro-2,1,3-benzoselenadiazole
IUPAC Traditional name
5-chloro-2,1,3-benzoselenadiazole
Synonyms
5-Chloro-2,1,3-benzoselenadiazole-2-SeIV
5-Chloro- 2,1,3-benzoselena(SeIV)diazole
NSC 49767
6-Chloro-2,1,3-benzoselenadiazole
CAS Number
6343-86-8
PubChem SID
162258268
PubChem CID
413575

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC C365015 external link Add to cart
PubChem 413575 external link
Data Source Data ID Price
TRC
C365015 external link Add to cart Please log in.
Data Source Data ID
PubChem 413575 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.4036999  LogD (pH = 7.4) 2.4037 
Log P 2.4037  Molar Refractivity 48.7043 cm3
Polarizability 13.787446 Å3 Polar Surface Area 25.78 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
DMSO expand Show data source
Ethyl Acetate expand Show data source
Methanol expand Show data source
Apperance
Orange Solid expand Show data source
Melting Point
117-119°C expand Show data source
Storage Condition
-20°C Freezer expand Show data source
MSDS Link
Download expand Show data source
Certificate of Analysis
Download expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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