Benzo[d]isothiazole - ≥97% , CAS No.272-16-2

CAS: 272-16-2 Cat. No.: B588510 Formule: C₇H₅NS Poids moléculaire: 135.19

QUALITÉ & PURETÉ ≥97%

Synonyms

1,2-BENZISOTHIAZOLE | benzisothiazole | FT-0695436 | Benzo[d]isothiazole | 1-Thia-2-azaindene | Benzisothiazole-1,2 | 1,2-benzothiazole | CCRIS 6347 | MFCD00270827 | benzisothiazoline | D83233 | SCHEMBL22858 | AKOS006273079 | DTXSID7074290 | SCHEMBL221641

Storage

Store at 2-8°C,Argon charged,Desiccated

Shipped In

Wet ice

Spécifications

Synonymes

1,2-BENZISOTHIAZOLE | benzisothiazole | FT-0695436 | Benzo[d]isothiazole | 1-Thia-2-azaindene | Benzisothiazole-1,2 | 1,2-benzothiazole | CCRIS 6347 | MFCD00270827 | benzisothiazoline | D83233 | SCHEMBL22858 | AKOS006273079 | DTXSID7074290 | SCHEMBL221641

Spécifications et pureté

≥97%

Conditions de stockage de stockage

Store at 2-8°C,Argon charged,Desiccated

Expédié en

Wet ice

Ce produit nécessite l'expédition en chaîne froide. Les services terrestres et autres services économiques ne sont pas disponibles.

Pureté

≥97%

Noms et identifiants

Sourires canoniques

C1=CC=C2C(=C1)C=NS2

IUPAC Name

1,2-benzothiazole

InChIKey

CSNIZNHTOVFARY-UHFFFAOYSA-N

INCHI

1S/C7H5NS/c1-2-4-7-6(3-1)5-8-9-7/h1-5H

Isomères SMILES

C1=CC=C2C(=C1)C=NS2

Poids moléculaire

135.19

Reaxy-Rn

109580

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=109580&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Classe Benzothiazoles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Classe: Benzothiazoles
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzothiazoles
• Alternative Parents: Benzenoids Thiazoles Heteroaromatic compounds Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: 1,2-benzothiazole - Benzenoid - Heteroaromatic compound - Thiazole - Azole - Azacycle - Organic nitrogen compound - Organopnictogen compound - Hydrocarbon derivative - Organonitrogen compound - 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.

DOI: 10.1186/s13321-016-0174-y

Propriétés chimiques et physiques

• Point de fusion (°C): 38°C
• Poids moléculaire: 135.190 g/mol
• XLogP3: 2.300
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 0
• Exact Mass: 135.014 Da
• Monoisotopic Mass: 135.014 Da
• Topological Polar Surface Area: 41.100 Ų
• Heavy Atom Count: 9
• Formal Charge: 0
• Complexity: 105.000
• 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