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2255-94-9 molecular structure
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5-chloro-6-methyl-2,1,3-benzoselenadiazole

ChemBase ID: 164311
Molecular Formular: C7H5ClN2Se
Molecular Mass: 231.541
Monoisotopic Mass: 231.93064685
SMILES and InChIs

SMILES:
c12c(cc(c(c1)C)Cl)n[se]n2
Canonical SMILES:
Clc1cc2n[se]nc2cc1C
InChI:
InChI=1S/C7H5ClN2Se/c1-4-2-6-7(3-5(4)8)10-11-9-6/h2-3H,1H3
InChIKey:
JRSWORGMKXRMFI-UHFFFAOYSA-N

Cite this record

CBID:164311 http://www.chembase.cn/molecule-164311.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-chloro-6-methyl-2,1,3-benzoselenadiazole
IUPAC Traditional name
5-chloro-6-methyl-2,1,3-benzoselenadiazole
Synonyms
5-Chloro-6-methyl-2,1,3-benzoselenodiazole
CAS Number
2255-94-9
PubChem SID
162258446
PubChem CID
14955562

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC C369120 external link Add to cart
PubChem 14955562 external link
Data Source Data ID Price
TRC
C369120 external link Add to cart Please log in.
Data Source Data ID
PubChem 14955562 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.8708997  LogD (pH = 7.4) 2.8709 
Log P 2.8709  Molar Refractivity 53.7455 cm3
Polarizability 15.468687 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
Methanol expand Show data source
Apperance
Light Yellow Solid expand Show data source
MSDS Link
Download expand Show data source
Certificate of Analysis
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DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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