3-Methylbenzofuran-2-carboxylic Acid - ≥98% , CAS No.24673-56-1

CAS: 24673-56-1 Cat. No.: M137129 Peso molecular: 176.17 Número EC: 674-127-0

GRADE & PURITY ≥98%

Synonyms

CHEBI:194918 | KBioSS_001583 | IDI1_020310 | Oprea1_814806 | EN300-11887 | M1392 | 3-Methyl-benzofuran-2-carboxylic acid | 3-Methylbenzofuran-2-carboxylic acid | 3-Methylbenzofuran-2-carboxylic acid, 98% | Cambridge id 5100668 | CX1247 | FT-0616127 | 3-Me

Storage

Room temperature

Shipped In

Normal

Descripción general

It is a benzofuran derivative. It undergoes palladium-catalyzed cross-coupling reaction with 4-iodoanisole and diphenyliodonium triflate under different reaction conditions to form the corresponding biaryl.
It may be used in the preparation of 3-methyl-N-phenylbenzofuran-2-carboxamide by reacting with aniline.

Specifications

Sinónimos

CHEBI:194918 | KBioSS_001583 | IDI1_020310 | Oprea1_814806 | EN300-11887 | M1392 | 3-Methyl-benzofuran-2-carboxylic acid | 3-Methylbenzofuran-2-carboxylic acid | 3-Methylbenzofuran-2-carboxylic acid, 98% | Cambridge id 5100668 | CX1247 | FT-0616127 | 3-Me

Especificaciones y pureza

≥98%

Condiciones de almacenamiento de almacenamiento

Room temperature

Enviado en

Normal

Pureza

≥98%

Nombres e identificadores

• Pubchem Sid: 504759462
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504759462
• Sonrisas canónicas: CC1=C(OC2=CC=CC=C12)C(=O)O
• IUPAC Name: 3-methyl-1-benzofuran-2-carboxylic acid
• InChIKey: YMZTUCZCQMQFMK-UHFFFAOYSA-N
• INCHI: 1S/C10H8O3/c1-6-7-4-2-3-5-8(7)13-9(6)10(11)12/h2-5H,1H3,(H,11,12)
• Isómeros SMILES: CC1=C(OC2=CC=CC=C12)C(=O)O
• WGK Alemania: 3
• Peso molecular: 176.17
• Reaxy-Rn: 132104
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=132104&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Clase Benzofurans

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Benzofurans
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzofurans
• Alternative Parents: Furoic acids Benzenoids Heteroaromatic compounds Oxacyclic compounds Monocarboxylic acids and derivatives Carboxylic acids Organooxygen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Benzofuran - Furoic acid or derivatives - Furoic acid - Benzenoid - Heteroaromatic compound - Furan - Oxacycle - Monocarboxylic acid or derivatives - Carboxylic acid - Carboxylic acid derivative - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Aromatic heteropolycyclic compound
• Descripción: This compound belongs to the class of organic compounds known as benzofurans. These are organic compounds containing a benzene ring fused to a furan. Furan is a five-membered aromatic ring with four carbon atoms and one oxygen atom.
• 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

• Punto de fusión (°C): 193 °C
• Peso molecular: 176.170 g/mol
• XLogP3: 2.500
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 1
• Exact Mass: 176.047 Da
• Monoisotopic Mass: 176.047 Da
• Topological Polar Surface Area: 50.400 Ų
• Heavy Atom Count: 13
• Formal Charge: 0
• Complexity: 214.000
• 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