5-Methylbenzo[b]thiophene - ≥97%(GC) , CAS No.14315-14-1

CAS: 14315-14-1 Cat. No.: M158051 Molecular Weight: 148.22 EC Number: 238-256-2

GRADE & PURITY ≥97%(GC)

Synonyms

MFCD00052509 | 5-Methyl-1-benzothiophene | W-205588 | DTXSID3074523 | SCHEMBL155613 | SY009899 | Benzo[b]thiophene, 5-methyl- | 5-Methyl-benzo[d]thiophene | PS-4433 | AKOS006220490 | Benzothiophene, 5-mehyl | 5-methylbenzothiophene | 5-methyl-benzothiophe

Storage

Store at 2-8°C,Argon charged

Shipped In

Wet ice

Specifications

Synonyms

MFCD00052509 | 5-Methyl-1-benzothiophene | W-205588 | DTXSID3074523 | SCHEMBL155613 | SY009899 | Benzo[b]thiophene, 5-methyl- | 5-Methyl-benzo[d]thiophene | PS-4433 | AKOS006220490 | Benzothiophene, 5-mehyl | 5-methylbenzothiophene | 5-methyl-benzothiophe

Specifications & Purity

≥97%(GC)

Storage

Store at 2-8°C, Argon charged

Shipped In

Wet ice

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

Purity

≥97%(GC)

Names and Identifiers

• Pubchem Sid: 488186237
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488186237
• Canonical Smiles: CC1=CC2=C(C=C1)SC=C2
• IUPAC Name: 5-methyl-1-benzothiophene
• InChIKey: DOHZWDWNQFZIKH-UHFFFAOYSA-N
• INCHI: 1S/C9H8S/c1-7-2-3-9-8(6-7)4-5-10-9/h2-6H,1H3
• Isomeric SMILES: CC1=CC2=C(C=C1)SC=C2
• Molecular Weight: 148.22
• Reaxy-Rn: 109866
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=109866&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: Benzenoids Thiophenes Heteroaromatic compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: 1-benzothiophene - 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

Mechanisms of Action

Chemical and Physical Properties

• Solubility: Insoluble in water.
• Sensitivity: Air Sensitive
• Flash Point(°C): 72 °C
• Boil Point(°C): 67°C/0.6mmHg
• Melt Point(°C): 35-39℃
• 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