Benzothiazole - ≥96% , CAS No.95-16-9

CAS: 95-16-9 Cat. No.: B104854 Formule: C₇H₅NS Poids moléculaire: 135.19 Beilstein Registry Number: 109468 Numéro CE: 202-396-2

QUALITÉ & PURETÉ ≥96%

Synonyms

AKOS000120178 | NCGC00257070-01 | Benzothiazole, Vetec(TM) reagent grade, 96% | D77749 | EC 202-396-2 | FT-0662581 | Benzothiazole, analytical standard | CCRIS 7893 | SCHEMBL9304593 | FEMA No. 3256 | HSDB 2796 | AI3-05742 | Benzosulfonazole | NCGC00091399

Storage

Room temperature,Argon charged

Shipped In

Normal

Spécifications

Synonymes

AKOS000120178 | NCGC00257070-01 | Benzothiazole, Vetec(TM) reagent grade, 96% | D77749 | EC 202-396-2 | FT-0662581 | Benzothiazole, analytical standard | CCRIS 7893 | SCHEMBL9304593 | FEMA No. 3256 | HSDB 2796 | AI3-05742 | Benzosulfonazole | NCGC00091399

Spécifications et pureté

≥96%

Conditions de stockage de stockage

Room temperature,Argon charged

Expédié en

Normal

Pureté

≥96%

Noms et identifiants

Pubchem Sid

504751273

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/504751273

Sourires canoniques

C1=CC=C2C(=C1)N=CS2

IUPAC Name

1,3-benzothiazole

InChIKey

IOJUPLGTWVMSFF-UHFFFAOYSA-N

INCHI

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

Isomères SMILES

C1=CC=C2C(=C1)N=CS2

WGK Allemagne

2

RTECS

DL0875000

Numéro ONU

2810

Poids moléculaire

135.19

Beilstein

109468

Reaxy-Rn

109468

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=109468&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: 1,3-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: benzothiazoles

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

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Mécanismes d'action

Propriétés chimiques et physiques

• Solubilité: Slightly soluble in water. Soluble in alcohol, carbon disulfide
• Sensibilité: Light & air sensitive.
• Indice de réfraction: 1.6379
• Point d'éclair (°F): 224.6 °F
• Point d'éclair (°C): 107 °C
• Point d'ébullition (°C): 231°C
• Point de fusion (°C): 2°C
• Poids moléculaire: 135.190 g/mol
• XLogP3: 2.000
• 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