2-Methylbenzo[b]thiophene - ≥98%(GC) , CAS No.1195-14-8

CAS: 1195-14-8 Cat. No.: M158052 Molecular Weight: 148.22 Beilstein Registry Number: 17(5)2,23 EC Number: 214-792-2

GRADE & PURITY ≥98%(GC)

Synonyms

Clotiazepamum [INN-Latin] | F9995-0018 | DTXSID80152470 | M1429 | 2-Methylbenzo[b]thiophene | 2-methyl-benzo[b]thiophene | EN300-100278 | 6MH2BG9KVQ | 2-Methyl-1-benzothiophene; 2-Methylbenzothiophene; 2-Methylthianaphthene; NSC 18869 | 2-Methylbenzo(b)th

Storage

Store at 2-8°C

Shipped In

Wet ice

Specifications

Synonyms

Clotiazepamum [INN-Latin] | F9995-0018 | DTXSID80152470 | M1429 | 2-Methylbenzo[b]thiophene | 2-methyl-benzo[b]thiophene | EN300-100278 | 6MH2BG9KVQ | 2-Methyl-1-benzothiophene; 2-Methylbenzothiophene; 2-Methylthianaphthene; NSC 18869 | 2-Methylbenzo(b)th

Specifications & Purity

≥98%(GC)

Storage

Store at 2-8°C

Shipped In

Wet ice

This product requires cold chain shipping. Ground and other economy services are not available.

Purity

≥98%(GC)

Names and Identifiers

• Pubchem Sid: 504754593
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504754593
• Canonical Smiles: CC1=CC2=CC=CC=C2S1
• IUPAC Name: 2-methyl-1-benzothiophene
• InChIKey: BLZKSRBAQDZAIX-UHFFFAOYSA-N
• INCHI: 1S/C9H8S/c1-7-6-8-4-2-3-5-9(8)10-7/h2-6H,1H3
• Isomeric SMILES: CC1=CC2=CC=CC=C2S1
• WGK Germany: 3
• Molecular Weight: 148.22
• Beilstein: 17(5)2,23
• Reaxy-Rn: 109526
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=109526&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Benzothiophenes
      • Subclass 1-benzothiophenes

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Benzothiophenes
• Subclass: 1-benzothiophenes
• Intermediate Tree Nodes: Not available
• Direct Parent: 1-benzothiophenes
• Alternative Parents: 2,3,5-trisubstituted thiophenes Benzenoids Heteroaromatic compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: 1-benzothiophene - 2,3,5-trisubstituted thiophene - Benzenoid - Heteroaromatic compound - Thiophene - Hydrocarbon derivative - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as 1-benzothiophenes. These are aromatic heterocyclic compound containing the Benzo[b]thiophene ring system.
• 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

Chemical and Physical Properties

• Solubility: Soluble in Methanol
• Flash Point(°F): >235.4 °F
• Flash Point(°C): >113 °C
• Melt Point(°C): 55 °C
• Molecular Weight: 148.230 g/mol
• XLogP3: 3.300
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 0
• Exact Mass: 148.035 Da
• Monoisotopic Mass: 148.035 Da
• Topological Polar Surface Area: 28.200 Ų
• Heavy Atom Count: 10
• Formal Charge: 0
• Complexity: 122.000
• 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

References

1. Ran Liu, Chang Wang, Qiang Yang, Jing-Ran Yang, Chen Liu, Liberty Mguni, Xin-Ying Liu, Ya-Li Yao, Fa-Tang Li.  (2024)  Exceptional functionalized dual-acidic ionic liquid: High-efficiency catalytic reaction medium for oxidation desulfurization.  Petroleum Science,      [PMID:] [10.1016/j.petsci.2024.07.012]

2. Ran Liu, Chang Wang, Jingran Yang, Chen Liu, Liberty Mguni, Xinying Liu, Yali Yao, Fatang Li.  (2024)  Exceptional functionalized ionic liquid@metal–organic framework: A high-efficiency desulfurization platform for organic sulfide oxidation by reactive oxygen species.  FUEL,      [PMID:] [10.1016/j.fuel.2024.131760]