Ethyl 5-(4-(methylthio)phenyl)thiophene-2-carboxylate - ≥95% , CAS No.13858-71-4

CAS: 13858-71-4 Cat. No.: E330645 Molecular Weight: 262.33

GRADE & PURITY ≥95%

Synonyms

J-521066 | Ethyl 5-(4-methoxyphenyl)-2-thiophenecarboxylate | YUXBXDQIEMWBMS-UHFFFAOYSA-N | SCHEMBL6361017 | 12X-0701 | DTXSID70376966 | FT-0680099 | ethyl 5-(4-methoxyphenyl)thiophene-2-carboxylate | 2-Thiophenecarboxylic acid, 5-(4-methoxyphenyl)-, ethy

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

J-521066 | Ethyl 5-(4-methoxyphenyl)-2-thiophenecarboxylate | YUXBXDQIEMWBMS-UHFFFAOYSA-N | SCHEMBL6361017 | 12X-0701 | DTXSID70376966 | FT-0680099 | ethyl 5-(4-methoxyphenyl)thiophene-2-carboxylate | 2-Thiophenecarboxylic acid, 5-(4-methoxyphenyl)-, ethy

Specifications & Purity

≥95%

Storage

Room temperature

Shipped In

Normal

Purity

≥95%

Names and Identifiers

• Pubchem Sid: 488193362
• Canonical Smiles: CCOC(=O)C1=CC=C(S1)C2=CC=C(C=C2)OC
• IUPAC Name: ethyl 5-(4-methoxyphenyl)thiophene-2-carboxylate
• InChIKey: YUXBXDQIEMWBMS-UHFFFAOYSA-N
• INCHI: 1S/C14H14O3S/c1-3-17-14(15)13-9-8-12(18-13)10-4-6-11(16-2)7-5-10/h4-9H,3H2,1-2H3
• Isomeric SMILES: CCOC(=O)C1=CC=C(S1)C2=CC=C(C=C2)OC
• Molecular Weight: 262.33
• Reaxy-Rn: 1287276
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1287276&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Thiophenes
      • Subclass Thiophene carboxylic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Thiophenes
• Subclass: Thiophene carboxylic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Thiophene carboxylic acids and derivatives
• Alternative Parents: Phenoxy compounds Methoxybenzenes Anisoles Alkyl aryl ethers 2,5-disubstituted thiophenes Heteroaromatic compounds Carboxylic acid esters Monocarboxylic acids and derivatives Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Anisole - Phenol ether - Thiophene carboxylic acid or derivatives - Methoxybenzene - Phenoxy compound - 2,5-disubstituted thiophene - Alkyl aryl ether - Monocyclic benzene moiety - Benzenoid - Heteroaromatic compound - Carboxylic acid ester - Monocarboxylic acid or derivatives - Ether - Carboxylic acid derivative - Organooxygen compound - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as thiophene carboxylic acids and derivatives. These are compounds containing a thiophene ring which bears a carboxylic acid group (or a salt/ester thereof).
• 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

• Melt Point(°C): 71-75°
• Molecular Weight: 262.330 g/mol
• XLogP3: 3.800
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 5
• Exact Mass: 262.066 Da
• Monoisotopic Mass: 262.066 Da
• Topological Polar Surface Area: 63.800 Ų
• Heavy Atom Count: 18
• Formal Charge: 0
• Complexity: 274.000
• 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