Methyl 3-methylthiophene-2-carboxylate; - ≥97% , CAS No.81452-54-2

CAS: 81452-54-2 Cat. No.: M196936 Molecular Weight: 156.2 Beilstein Registry Number: 116836 EC Number: 963-220-4

GRADE & PURITY ≥97%

Synonyms

DTXSID90342325 | A840133 | DS-11175 | SCHEMBL157777 | M2662 | Methyl 3-methyl-2-thiophenecarboxylate | AMY33482 | EN300-71926 | InChI=1/C7H8O2S/c1-5-3-4-10-6(5)7(8)9-2/h3-4H,1-2H | Methyl 3-methyl-2-thiophenecarboxylate # | MFCD00234332 | SY004425 | (4-CH

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

DTXSID90342325 | A840133 | DS-11175 | SCHEMBL157777 | M2662 | Methyl 3-methyl-2-thiophenecarboxylate | AMY33482 | EN300-71926 | InChI=1/C7H8O2S/c1-5-3-4-10-6(5)7(8)9-2/h3-4H, 1-2H | Methyl 3-methyl-2-thiophenecarboxylate # | MFCD00234332 | SY004425 | (4-CH

Specifications & Purity

≥97%

Storage

Room temperature

Shipped In

Normal

Purity

≥97%

Names and Identifiers

• Pubchem Sid: 488190423
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488190423
• Canonical Smiles: CC1=C(SC=C1)C(=O)OC
• IUPAC Name: methyl 3-methylthiophene-2-carboxylate
• InChIKey: BRWROFVPMUPMJQ-UHFFFAOYSA-N
• INCHI: 1S/C7H8O2S/c1-5-3-4-10-6(5)7(8)9-2/h3-4H,1-2H3
• Isomeric SMILES: CC1=C(SC=C1)C(=O)OC
• Molecular Weight: 156.2
• Beilstein: 116836
• Reaxy-Rn: 116836
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=116836&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: Methyl esters Heteroaromatic compounds Monocarboxylic acids and derivatives Organooxygen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Thiophene carboxylic acid or derivatives - Heteroaromatic compound - Methyl ester - Carboxylic acid ester - Monocarboxylic acid or derivatives - Carboxylic acid derivative - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen 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

• Refractive Index: 1.5168
• Flash Point(°C): 81 °C
• Boil Point(°C): 216-217°C
• Molecular Weight: 156.200 g/mol
• XLogP3: 2.200
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 156.025 Da
• Monoisotopic Mass: 156.025 Da
• Topological Polar Surface Area: 54.500 Ų
• Heavy Atom Count: 10
• Formal Charge: 0
• Complexity: 136.000
• 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