5-Chloro-2-[(2-fluorobenzyl)oxy]benzoyl chloride , CAS No.1160260-12-7

CAS: 1160260-12-7 Cat. No.: C1296615 PubChem CID: 46779751

Storage

Room temperature

Shipped In

Normal

Specifications

Condiciones de almacenamiento de almacenamiento

Room temperature

Enviado en

Normal

Nombres e identificadores

• Sonrisas canónicas: C1=CC=C(C(=C1)COC2=C(C=C(C=C2)Cl)C(=O)Cl)F
• IUPAC Name: 5-chloro-2-[(2-fluorophenyl)methoxy]benzoyl chloride
• InChIKey: KTJLYFBBCDQPJS-UHFFFAOYSA-N
• INCHI: 1S/C14H9Cl2FO2/c15-10-5-6-13(11(7-10)14(16)18)19-8-9-3-1-2-4-12(9)17/h1-7H,8H2
• Isómeros SMILES: C1=CC=C(C(=C1)COC2=C(C=C(C=C2)Cl)C(=O)Cl)F
• PubChem CID: 46779751

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 3-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: 3-halobenzoic acids and derivatives
• Alternative Parents: Phenoxy compounds Phenol ethers Benzoyl derivatives Fluorobenzenes Chlorobenzenes Alkyl aryl ethers Aryl fluorides Aryl chlorides Acyl chlorides Organofluorides Organochlorides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: 3-halobenzoic acid or derivatives - Phenoxy compound - Benzoyl - Phenol ether - Alkyl aryl ether - Chlorobenzene - Fluorobenzene - Halobenzene - Aryl halide - Aryl fluoride - Aryl chloride - Acyl chloride - Ether - Acyl halide - Organochloride - Organohalogen compound - Organic oxygen compound - Organofluoride - Organooxygen compound - Organic oxide - Hydrocarbon derivative - Aromatic homomonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as 3-halobenzoic acids and derivatives. These are benzoic acids or derivatives carrying a halogen atom at the 3-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: 299.100 g/mol
• XLogP3: 4.600
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 4
• Exact Mass: 297.996 Da
• Monoisotopic Mass: 297.996 Da
• Topological Polar Surface Area: 26.300 Ų
• Heavy Atom Count: 19
• Formal Charge: 0
• Complexity: 314.000
• 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