3-(3-Chloro-1-benzothiophen-2-yl)prop-2-enoic acid - ≥98% , CAS No.2112766-33-1

CAS: 2112766-33-1 Cat. No.: C951814 Peso molecular: 238.690 Número EC: 185-646-2

GRADE & PURITY ≥98%

Storage

Room temperature

Specifications

Especificaciones y pureza

≥98%

Condiciones de almacenamiento de almacenamiento

Room temperature

Pureza

≥98%

Nombres e identificadores

• Sonrisas canónicas: C1=CC=C2C(=C1)C(=C(S2)/C=C/C(=O)O)Cl
• IUPAC Name: (E)-3-(3-chloro-1-benzothiophen-2-yl)prop-2-enoic acid
• InChIKey: ZJLYCHHRWGBDAH-AATRIKPKSA-N
• INCHI: 1S/C11H7ClO2S/c12-11-7-3-1-2-4-8(7)15-9(11)5-6-10(13)14/h1-6H,(H,13,14)/b6-5+
• Peso molecular: 238.690

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Clase Benzothiophenes
      • Subclass 1-benzothiophenes

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Benzothiophenes
• Subclass: 1-benzothiophenes
• Intermediate Tree Nodes: Not available
• Direct Parent: 1-benzothiophenes
• Alternative Parents: Benzenoids Aryl chlorides Thiophenes Heteroaromatic compounds Monocarboxylic acids and derivatives Carboxylic acids Organochlorides Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: 1-benzothiophene - Aryl chloride - Aryl halide - Benzenoid - Thiophene - Heteroaromatic compound - Carboxylic acid derivative - Carboxylic acid - Monocarboxylic acid or derivatives - Organohalogen compound - Organic oxide - Organic oxygen compound - Carbonyl group - Organochloride - Organooxygen compound - Hydrocarbon derivative - Aromatic heteropolycyclic compound
• Descripción: This compound belongs to the class of organic compounds known as 1-benzothiophenes. These are aromatic heterocyclic compound containing the Benzo[b]thiophene ring system.
• 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

• Peso molecular: 238.690 g/mol
• XLogP3: 3.600
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 237.986 Da
• Monoisotopic Mass: 237.986 Da
• Topological Polar Surface Area: 65.500 Ų
• Heavy Atom Count: 15
• Formal Charge: 0
• Complexity: 280.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 1
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 1
• Covalently-Bonded Unit Count: 1