3-Chloro-N'-(4-fluorobenzoyl)benzo[b]thiophene-2-carbohydrazide , CAS No.312497-19-1

CAS: 312497-19-1 Cat. No.: C948289 Peso molecular: 348.800

Storage

Room temperature

Specifications

Condiciones de almacenamiento de almacenamiento

Room temperature

Nombres e identificadores

• Sonrisas canónicas: C1=CC=C2C(=C1)C(=C(S2)C(=O)NNC(=O)C3=CC=C(C=C3)F)Cl
• IUPAC Name: 3-chloro-N'-(4-fluorobenzoyl)-1-benzothiophene-2-carbohydrazide
• InChIKey: UTVYUFCVORGLBP-UHFFFAOYSA-N
• INCHI: 1S/C16H10ClFN2O2S/c17-13-11-3-1-2-4-12(11)23-14(13)16(22)20-19-15(21)9-5-7-10(18)8-6-9/h1-8H,(H,19,21)(H,20,22)
• Peso molecular: 348.800

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Clase Benzene and substituted derivatives
      • Subclass Benzoic acids and derivatives
        • Level5 Halobenzoic acids and derivatives
          • Level6 4-halobenzoic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: Benzene and substituted derivatives
• Subclass: Benzoic acids and derivatives
• Intermediate Tree Nodes: Halobenzoic acids and derivatives
• Direct Parent: 4-halobenzoic acids and derivatives
• Alternative Parents: 1-benzothiophenes Thiophene carboxamides Benzoyl derivatives Fluorobenzenes Aryl chlorides Aryl fluorides Vinylogous halides Heteroaromatic compounds Carboxylic acid hydrazides Hydrocarbon derivatives Organic oxides Organochlorides Organofluorides Organonitrogen compounds Organooxygen compounds Organopnictogen compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: 4-halobenzoic acid or derivatives - Benzothiophene - 1-benzothiophene - Benzoyl - Thiophene carboxylic acid or derivatives - Thiophene carboxamide - Fluorobenzene - Halobenzene - Aryl chloride - Aryl fluoride - Aryl halide - Heteroaromatic compound - Vinylogous halide - Thiophene - Carboxylic acid hydrazide - Organoheterocyclic compound - Carboxylic acid derivative - Organofluoride - Organochloride - Organohalogen compound - Organooxygen compound - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organic oxygen compound - Organic nitrogen compound - Organonitrogen compound - Aromatic heteropolycyclic compound
• Descripción: This compound belongs to the class of organic compounds known as 4-halobenzoic acids and derivatives. These are benzoic acids or derivatives carrying a halogen atom at the 4-position of the benzene ring.
• 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: 348.800 g/mol
• XLogP3: 4.400
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 2
• Exact Mass: 348.014 Da
• Monoisotopic Mass: 348.014 Da
• Topological Polar Surface Area: 86.400 Ų
• Heavy Atom Count: 23
• Formal Charge: 0
• Complexity: 459.000
• 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