2-Methylbenzothiazole - ≥98% , CAS No.120-75-2

CAS: 120-75-2 Cat. No.: M101883 Peso molecular: 149.21 Beilstein Registry Number: 112427 Número EC: 204-423-3

GRADE & PURITY ≥98%

Synonyms

A804586 | UNII-7LX1XE6H8W | BRN 0112427 | WLN: T56 BN DSJ C1 | methylbenzothiazole | Tox21_202975 | 2-Methyl-1,3-benzothiazole | W-108472 | 2-METHYLBENZO[D]THIAZOLE | InChI=1/C8H7NS/c1-6-9-7-4-2-3-5-8(7)10-6/h2-5H,1H | MFCD00005794 | 2-METHYBENZOTHIAZOLE

Storage

Argon charged,Room temperature

Shipped In

Normal

Descripción general

2-Methylbenzothiazole can be synthesized by the Cu-catalyzed, base-free C-S coupling using conventional and microwave heating methods.Reagent employed in the synthesis of polycarbocyanine and thiacyanine dyes, as well as (arylfuryl)benzothiazoles.

Specifications

Sinónimos

A804586 | UNII-7LX1XE6H8W | BRN 0112427 | WLN: T56 BN DSJ C1 | methylbenzothiazole | Tox21_202975 | 2-Methyl-1, 3-benzothiazole | W-108472 | 2-METHYLBENZO[D]THIAZOLE | InChI=1/C8H7NS/c1-6-9-7-4-2-3-5-8(7)10-6/h2-5H, 1H | MFCD00005794 | 2-METHYBENZOTHIAZOLE

Especificaciones y pureza

≥98%

Condiciones de almacenamiento de almacenamiento

Argon charged, Room temperature

Enviado en

Normal

Pureza

≥98%

Nombres e identificadores

• Pubchem Sid: 488180796
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488180796
• Sonrisas canónicas: CC1=NC2=CC=CC=C2S1
• IUPAC Name: 2-methyl-1,3-benzothiazole
• InChIKey: DXYYSGDWQCSKKO-UHFFFAOYSA-N
• INCHI: 1S/C8H7NS/c1-6-9-7-4-2-3-5-8(7)10-6/h2-5H,1H3
• Isómeros SMILES: CC1=NC2=CC=CC=C2S1
• WGK Alemania: 3
• RTECS: DL5600000
• Peso molecular: 149.21
• Beilstein: 112427
• Reaxy-Rn: 112427
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=112427&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Clase Benzothiazoles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: 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
• Descripción: 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

Objetivos asociados (no humanos)

Schizosaccharomyces pombe (495 Activities)

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Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Saccharomyces cerevisiae (19171 Activities)

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Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Candida albicans (78123 Activities)

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Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Mecanismos de acción

Propiedades químicas y físicas

• Solubilidad: Not miscible or difficult to mix with water.
• Sensibilidad: air sensitive
• Punto de congelación (°C): 14 °C
• Índice de refracción: 1.617
• Punto de inflamación (°F): 215.6 °F
• Punto de inflamación (°C): 102°(215°F)
• Punto de ebullición (°C): 238°C
• Punto de fusión (°C): 11-14°C
• Peso molecular: 149.210 g/mol
• XLogP3: 3.000
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 0
• Exact Mass: 149.03 Da
• Monoisotopic Mass: 149.03 Da
• Topological Polar Surface Area: 41.100 Ų
• Heavy Atom Count: 10
• Formal Charge: 0
• Complexity: 126.000
• 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

Referencias

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9. Songsong Tang, Chuanxiang Qin, Guoqiang Chen, Zhimin Bao, Xueni Hou.  (2018)  Synthesis and Dyeing Properties of Three Hemicyanine-Based Fluorescent Polymeric Dyes.  AATCC Journal of Research,      [PMID:] [10.14504/ajr.5.2.2]

10. Xueyi Sun, Yu Wang, Xiahe Deng, Junfang Zhang, Zhao Zhang.  (2016)  A colorimetric and ratiometric fluorescent probe for the selective detection of cyanide anions in aqueous media and living cells.  RSC Advances,  6  (13): (10266-10271).  [PMID:] [10.1039/C5RA26587H]

11. Lu Han, Ye Feng Wang, Jing Hui Zeng.  (2014)  Effective Solid Electrolyte Based on Benzothiazolium for Dye-Sensitized Solar Cells.  ACS Applied Materials & Interfaces,      [PMID:25469936] [10.1021/am5053762]

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13. Zheng Gong, Xue Wang, Haowen Ma, Bing Wei, Xiaojuan Wang, Yingzhong Zhu, Zhangjun Hu, Kajsa Uvdal, Zhengjie Liu, Zhongping Zhang.  (2024)  A targetable fluorescent probe for detecting mitochondrial viscosity in live cells by using fluorescence lifetime imaging.  NEW JOURNAL OF CHEMISTRY,  48  (24): (10973-10978).  [PMID:] [10.1039/D4NJ01336K]

14. Hao Zhao, Yuan Liu, Gaosheng Li, Da Lei, Yuwan Du, Yudong Li, Hui Tang, Xincun Dou.  (2024)  Electrophilicity Modulation for Sub-ppm Visualization and Discrimination of EDA.  Advanced Science,      [PMID:38447144] [10.1002/advs.202400361]

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16. Xiaoxiao Chen, Qianyi Huang, Rui Hou, Shan Liu, Hengxiang Li, Tiantian Chen, Xiangrong Xu.  (2025)  Benzotriazole (BT) and benzothiazole (BTH) derivatives as emerging marine pollutants in the Pearl River Estuary: Spatiotemporal distribution, environmental fates, and ecological risks.  ENVIRONMENTAL POLLUTION,      [PMID:40675245] [10.1016/j.envpol.2025.126840]