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Benzo[d]thiazole-4-carbaldehyde - 97%, high purity , CAS No.1213833-90-9
Basic Description
Synonyms
DTXSID60856646 | 4-Benzothiazolecarboxaldehyde | A920264 | 4-benzothiazolecarbaldehyde | 1213833-90-9 | Benzothiazole-4-carbaldehyde | SCHEMBL732122 | VCNWADMZUYTNIH-UHFFFAOYSA-N | MFCD22394756 | 1,3-benzothiazole-4-carbaldehyde | benzo[d]thiazole-4-carba
Specifications & Purity
≥97%
Storage Temp
Store at 2-8°C,Argon charged
Shipped In
Wet ice
This product requires cold chain shipping. Ground and other economy services are not available.
Taxonomic Classification
Kingdom
Organic compounds
Superclass
Organoheterocyclic compounds
Class
Benzothiazoles
Subclass
Not available
Intermediate Tree Nodes
Not available
Direct Parent
Benzothiazoles
Alternative Parents
Aryl-aldehydes Benzenoids Thiazoles Heteroaromatic compounds Azacyclic compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
Molecular Framework
Aromatic heteropolycyclic compounds
Substituents
1,3-benzothiazole - Aryl-aldehyde - Benzenoid - Heteroaromatic compound - Thiazole - Azole - Azacycle - Organic nitrogen compound - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Aldehyde - Aromatic heteropolycyclic compound
Description
This compound belongs to the class of organic compounds known as benzothiazoles. These are organic compounds containing a benzene fused to a thiazole ring (a five-membered ring with four carbon atoms, one nitrogen atom and one sulfur atom).
External Descriptors
Not available
Data sources
1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.
Names and Identifiers
IUPAC Name
1,3-benzothiazole-4-carbaldehyde
INCHI
InChI=1S/C8H5NOS/c10-4-6-2-1-3-7-8(6)9-5-11-7/h1-5H
InChIKey
VCNWADMZUYTNIH-UHFFFAOYSA-N
Smiles
C1=CC(=C2C(=C1)SC=N2)C=O
Isomeric SMILES
C1=CC(=C2C(=C1)SC=N2)C=O
Alternate CAS
1213833-90-9
Molecular Weight
163.19
Reaxy-Rn
38298796
Reaxys-RN_link_address
https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=38298796&ln=
Certificates（CoA,COO,BSE/TSE and Analysis Chart)
Chemical and Physical Properties
Molecular Weight
163.200 g/mol
XLogP3
1.800
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
3
Rotatable Bond Count
1
Exact Mass
163.009 Da
Monoisotopic Mass
163.009 Da
Topological Polar Surface Area
58.200 Ų
Heavy Atom Count
11
Formal Charge
0
Complexity
162.000
Isotope Atom Count
0
Defined Atom Stereocenter Count
0
Undefined Atom Stereocenter Count
0
Defined Bond Stereocenter Count
0
Undefined Bond Stereocenter Count
0
The total count of all stereochemical bonds
0
Covalently-Bonded Unit Count
1
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