2,5-Dimethylbenzothiazole - ≥97% , CAS No.95-26-1

CAS: 95-26-1 Cat. No.: D155412 Summenformel: C₉H₉NS Molekulargewicht: 163.24 EG-Nummer: 202-404-4

GRADE & PURITY ≥97%

Synonyms

DTXSID9059121 | SY048541 | BRN 0116455 | D73290 | SCHEMBL92781 | 4-27-00-01101 (Beilstein Handbook Reference) | 2,5-dimethylbenzothiazol | AS-58494 | 2,5-Dimethylbenzthiazol [Czech] | UNII-F8YB2EH8TU | CHEBI:194732 | EINECS 202-404-4 | InChI=1/C9H9NS/c1-6

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyme

DTXSID9059121 | SY048541 | BRN 0116455 | D73290 | SCHEMBL92781 | 4-27-00-01101 (Beilstein Handbook Reference) | 2,5-dimethylbenzothiazol | AS-58494 | 2,5-Dimethylbenzthiazol [Czech] | UNII-F8YB2EH8TU | CHEBI:194732 | EINECS 202-404-4 | InChI=1/C9H9NS/c1-6

Spezifikationen & Reinheit

≥97%

Storage

Room temperature

Verschickt in

Normal

Reinheit

≥97%

Namen und Kennungen

Pubchem Sid

488180343

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/488180343

Kanonisches Lächeln

CC1=CC2=C(C=C1)SC(=N2)C

IUPAC Name

2,5-dimethyl-1,3-benzothiazole

InChIKey

XHANCLXYCNTZMM-UHFFFAOYSA-N

INCHI

1S/C9H9NS/c1-6-3-4-9-8(5-6)10-7(2)11-9/h3-5H,1-2H3

Isomere SMILES

CC1=CC2=C(C=C1)SC(=N2)C

RTECS

DL3675000

Molekulargewicht

163.24

Reaxy-Rn

116455

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=116455&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Klasse Benzothiazoles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Klasse: 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
• Beschreibung: 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

Chemische und physikalische Eigenschaften

• Siedepunkt (°C): 146°C/10mmHg(lit.)
• Schmelzpunkt (°C): 42 °C
• Molekulargewicht: 163.240 g/mol
• XLogP3: 3.100
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 0
• Exact Mass: 163.046 Da
• Monoisotopic Mass: 163.046 Da
• Topological Polar Surface Area: 41.100 Ų
• Heavy Atom Count: 11
• Formal Charge: 0
• Complexity: 148.000
• 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

Häufig gestellte Fragen

What is the purity of this product?

This product is supplied at ≥97% purity (chemical assay). Lot-specific values are stated on the Certificate of Analysis.

How should this product be stored?

Store at room temperature.

How is this product shipped?

This product ships under standard ambient conditions. No temperature-controlled packaging is required.

What are the CAS number, molecular formula and molecular weight?

The CAS Number is 95-26-1, the molecular formula is C9H9NS, and the molecular weight is 163.24 g/mol. InChIKey XHANCLXYCNTZMM-UHFFFAOYSA-N.

What documentation is provided?

Available product documentation, including Certificates of Analysis (COA), Safety Data Sheets (SDS), and specification sheets, is shown in the product document area. Document availability and access follow the current site policy.