Methyl 2,5-Dihydrothiophene-3-carboxylate - ≥95% , CAS No.67488-46-4

CAS: 67488-46-4 Cat. No.: M157933 Molecular Weight: 144.19 Beilstein Registry Number: 18(5)6,58

GRADE & PURITY ≥95%

Synonyms

DTXSID90466434 | 3-methoxycarbonyl-2,5-dihydrothiophene | Methyl 2,5-dihydrothiophene-3-carboxylate | 2,5-Dihydrothiophene-3-carboxylic Acid Methyl Ester | FT-0726936 | T71209 | EN300-221424 | SCHEMBL691499 | AS-65003 | RDHSPSSFHQGPDS-UHFFFAOYSA-N | SY054

Storage

Store at 2-8°C,Argon charged

Shipped In

Wet ice

Specifications

Synonyms

DTXSID90466434 | 3-methoxycarbonyl-2, 5-dihydrothiophene | Methyl 2, 5-dihydrothiophene-3-carboxylate | 2, 5-Dihydrothiophene-3-carboxylic Acid Methyl Ester | FT-0726936 | T71209 | EN300-221424 | SCHEMBL691499 | AS-65003 | RDHSPSSFHQGPDS-UHFFFAOYSA-N | SY054

Specifications & Purity

≥95%

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

≥95%

Names and Identifiers

• Pubchem Sid: 504766445
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504766445
• Canonical Smiles: COC(=O)C1=CCSC1
• IUPAC Name: methyl 2,5-dihydrothiophene-3-carboxylate
• InChIKey: RDHSPSSFHQGPDS-UHFFFAOYSA-N
• INCHI: 1S/C6H8O2S/c1-8-6(7)5-2-3-9-4-5/h2H,3-4H2,1H3
• Isomeric SMILES: COC(=O)C1=CCSC1
• Molecular Weight: 144.19
• Beilstein: 18(5)6,58
• Reaxy-Rn: 1363737
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1363737&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Dihydrothiophenes

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Dihydrothiophenes
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Dihydrothiophenes
• Alternative Parents: Methyl esters Enoate esters Monocarboxylic acids and derivatives Dialkylthioethers Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic heteromonocyclic compounds
• Substituents: Alpha,beta-unsaturated carboxylic ester - Enoate ester - Methyl ester - 2,5-dihydrothiophene - Carboxylic acid ester - Dialkylthioether - Thioether - Monocarboxylic acid or derivatives - Carboxylic acid derivative - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Carbonyl group - Aliphatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as dihydrothiophenes. These are compounds containing a dihydrothiophene moiety, which is a thiophene derivative with only one double bond.
• 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

• Sensitivity: Air Sensitive,Heat Sensitive
• Melt Point(°C): 36 °C
• Molecular Weight: 144.190 g/mol
• XLogP3: 0.700
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 144.025 Da
• Monoisotopic Mass: 144.025 Da
• Topological Polar Surface Area: 51.600 Ų
• Heavy Atom Count: 9
• Formal Charge: 0
• Complexity: 151.000
• 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