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80945-83-1 molecular structure
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2-chloro-1,3-benzothiazole-6-carbonitrile

ChemBase ID: 67104
Molecular Formular: C8H3ClN2S
Molecular Mass: 194.64082
Monoisotopic Mass: 193.97054679
SMILES and InChIs

SMILES:
s1c(nc2c1cc(cc2)C#N)Cl
Canonical SMILES:
N#Cc1ccc2c(c1)sc(n2)Cl
InChI:
InChI=1S/C8H3ClN2S/c9-8-11-6-2-1-5(4-10)3-7(6)12-8/h1-3H
InChIKey:
DHBTVASVKVLZBJ-UHFFFAOYSA-N

Cite this record

CBID:67104 http://www.chembase.cn/molecule-67104.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-chloro-1,3-benzothiazole-6-carbonitrile
IUPAC Traditional name
2-chloro-1,3-benzothiazole-6-carbonitrile
Synonyms
2-Chlorobenzothiazole-6-carbonitrile
CAS Number
80945-83-1
MDL Number
MFCD09743933
PubChem SID
162032840
PubChem CID
21985859

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 21985859 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.883581  LogD (pH = 7.4) 2.8835824 
Log P 2.8835824  Molar Refractivity 47.8762 cm3
Polarizability 19.447826 Å3 Polar Surface Area 36.68 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
Storage Warning
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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