Ethyl 5-bromothiophene-2-carboxylate - ≥99% , CAS No.5751-83-7

CAS: 5751-83-7 Cat. No.: E123064 Peso molecular: 235.1 Número EC: 676-573-1

GRADE & PURITY ≥99%

Synonyms

2-bromo-5-ethoxycarbonylthiophene | Ethyl 5-bromo-2-thiophenecarboxylate, AldrichCPR | J-521119 | E1111 | AC-28051 | Ethyl5-bromothiophene-2-carboxylate | AB12313 | DS-1513 | AKOS008950228 | 2-Thiophenecarboxylic acid, 5-bromo-, ethyl ester | MFCD02683089

Storage

Room temperature

Shipped In

Normal

Specifications

Sinónimos

2-bromo-5-ethoxycarbonylthiophene | Ethyl 5-bromo-2-thiophenecarboxylate, AldrichCPR | J-521119 | E1111 | AC-28051 | Ethyl5-bromothiophene-2-carboxylate | AB12313 | DS-1513 | AKOS008950228 | 2-Thiophenecarboxylic acid, 5-bromo-, ethyl ester | MFCD02683089

Especificaciones y pureza

≥99%

Condiciones de almacenamiento de almacenamiento

Room temperature

Enviado en

Normal

Pureza

≥99%

Nombres e identificadores

• Pubchem Sid: 488190675
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488190675
• Sonrisas canónicas: CCOC(=O)C1=CC=C(S1)Br
• IUPAC Name: ethyl 5-bromothiophene-2-carboxylate
• InChIKey: PZNHMXAOMDQLLE-UHFFFAOYSA-N
• INCHI: 1S/C7H7BrO2S/c1-2-10-7(9)5-3-4-6(8)11-5/h3-4H,2H2,1H3
• Isómeros SMILES: CCOC(=O)C1=CC=C(S1)Br
• Peso molecular: 235.1
• Reaxy-Rn: 128713
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=128713&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Thiophenes
• Subclass: Thiophene carboxylic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Thiophene carboxylic acids and derivatives
• Alternative Parents: 2,5-disubstituted thiophenes Aryl bromides Heteroaromatic compounds Carboxylic acid esters Monocarboxylic acids and derivatives Organooxygen compounds Organobromides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Thiophene carboxylic acid or derivatives - 2,5-disubstituted thiophene - Aryl halide - Aryl bromide - Heteroaromatic compound - Carboxylic acid ester - Monocarboxylic acid or derivatives - Carboxylic acid derivative - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organobromide - Organohalogen compound - Aromatic heteromonocyclic compound
• Descripción: 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

Propiedades químicas y físicas

• Índice de refracción: 1.56
• Punto de inflamación (°C): 116 °C
• Punto de ebullición (°C): 94-96°C/4mm
• Peso molecular: 235.100 g/mol
• XLogP3: 3.200
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 233.935 Da
• Monoisotopic Mass: 233.935 Da
• Topological Polar Surface Area: 54.500 Ų
• Heavy Atom Count: 11
• 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