Benzothiazole - ≥96% , CAS No.95-16-9

CAS: 95-16-9 Cat. No.: B104854 分子式: C₇H₅NS 分子量: 135.19 Beilstein Registry Number: 109468 EC番号: 202-396-2

GRADE & PURITY ≥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

Specifications

同義語

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

仕様と純度

≥96%

保管条件

Room temperature,Argon charged

入荷

Normal

純度

≥96%

名前と識別子

• パブケム・シド: 504751273
• パブケム・シド・ウル: https://pubchem.ncbi.nlm.nih.gov/substance/504751273
• カノニカル・スマイル: 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
• 異性体SMILES: C1=CC=C2C(=C1)N=CS2
• WGKドイツ: 2
• RTECS: DL0875000
• UN番号: 2810
• 分子量: 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
    • 分類 Benzothiazoles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• 分類: 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
• 説明: 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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作用メカニズム

化学的性質と物理的性質

• 溶解度: Slightly soluble in water. Soluble in alcohol, carbon disulfide
• 感度: Light & air sensitive.
• 屈折率: 1.6379
• 引火点（°F）: 224.6 °F
• 引火点（°C）: 107 °C
• 沸点（°C）: 231°C
• 融点（°C）: 2°C
• 分子量: 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