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58249-61-9 molecular structure
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1,3-benzothiazole-6-carbonitrile

ChemBase ID: 67946
Molecular Formular: C8H4N2S
Molecular Mass: 160.19576
Monoisotopic Mass: 160.00951914
SMILES and InChIs

SMILES:
s1cnc2c1cc(cc2)C#N
Canonical SMILES:
N#Cc1ccc2c(c1)scn2
InChI:
InChI=1S/C8H4N2S/c9-4-6-1-2-7-8(3-6)11-5-10-7/h1-3,5H
InChIKey:
WYRRTJKOMZONQO-UHFFFAOYSA-N

Cite this record

CBID:67946 http://www.chembase.cn/molecule-67946.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1,3-benzothiazole-6-carbonitrile
IUPAC Traditional name
1,3-benzothiazole-6-carbonitrile
Synonyms
6-Cyanobenzothiazole
1,3-benzothiazole-6-carbonitrile
Benzothiazole-6-carbonitrile
苯并噻唑-6-腈
CAS Number
58249-61-9
MDL Number
MFCD06659656
PubChem SID
162033679
PubChem CID
10607144

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.969467  LogD (pH = 7.4) 1.9695667 
Log P 1.9695679  Molar Refractivity 42.8503 cm3
Polarizability 17.455845 Å3 Polar Surface Area 36.68 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
137-138°C expand Show data source
Partition Coefficient
1.665 expand Show data source
Storage Warning
IRRITANT expand Show data source
European Hazard Symbols
X expand Show data source
UN Number
UN3439 expand Show data source
MSDS Link
Download expand Show data source
Hazard Class
6.1 expand Show data source
Packing Group
III expand Show data source
Risk Statements
20/21/22-36/37/38 expand Show data source
Safety Statements
26-36/37 expand Show data source
TSCA Listed
false expand Show data source
expand Show data source
GHS Pictograms
GHS06 expand Show data source
GHS Hazard statements
H331-H302-H312-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
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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