Methyl benzo[b]thiophene-2-carboxylate - ≥97% , CAS No.22913-24-2

CAS: 22913-24-2 Cat. No.: M168796 Molecular Weight: 192.23 EC Number: 625-266-0

GRADE & PURITY ≥97%

Synonyms

SY006828 | DS-4162 | AKOS000280413 | MFCD00067791 | Benzo[b]thiophene-2-carboxylic acid, methyl ester | Methyl benzo[b]thiophene-2-carboxylate, 97% | Methyl benzo[b]thiophene-2-carboxylate | FT-0628702 | STK736357 | EN300-193090 | DTXSID50384160 | Maybrid

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

SY006828 | DS-4162 | AKOS000280413 | MFCD00067791 | Benzo[b]thiophene-2-carboxylic acid, methyl ester | Methyl benzo[b]thiophene-2-carboxylate, 97% | Methyl benzo[b]thiophene-2-carboxylate | FT-0628702 | STK736357 | EN300-193090 | DTXSID50384160 | Maybrid

Specifications & Purity

≥97%

Storage

Room temperature

Shipped In

Normal

Purity

≥97%

Names and Identifiers

• Pubchem Sid: 488194043
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488194043
• Canonical Smiles: COC(=O)C1=CC2=CC=CC=C2S1
• IUPAC Name: methyl 1-benzothiophene-2-carboxylate
• InChIKey: KRRAZMUPVIGDCU-UHFFFAOYSA-N
• INCHI: 1S/C10H8O2S/c1-12-10(11)9-6-7-4-2-3-5-8(7)13-9/h2-6H,1H3
• Isomeric SMILES: COC(=O)C1=CC2=CC=CC=C2S1
• WGK Germany: 3
• Molecular Weight: 192.23
• Reaxy-Rn: 142166
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=142166&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: Thiophene carboxylic acids and derivatives 2,3,5-trisubstituted thiophenes Benzenoids Methyl esters Heteroaromatic compounds Monocarboxylic acids and derivatives Organooxygen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: 1-benzothiophene - 2,3,5-trisubstituted thiophene - Thiophene carboxylic acid or derivatives - Benzenoid - Heteroaromatic compound - Methyl ester - Thiophene - Carboxylic acid ester - Monocarboxylic acid or derivatives - Carboxylic acid derivative - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - 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

• Melt Point(°C): 70-74°C
• Molecular Weight: 192.240 g/mol
• XLogP3: 3.100
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 192.025 Da
• Monoisotopic Mass: 192.025 Da
• Topological Polar Surface Area: 54.500 Ų
• Heavy Atom Count: 13
• Formal Charge: 0
• Complexity: 205.000
• 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