N-[4-bromo-2-(2-fluorobenzoyl)phenyl]-2-chloroacetamide - ≥95% , CAS No.85508-36-7

CAS: 85508-36-7 Cat. No.: N1018293 EC Number: 287-461-3 PubChem CID: 3020774

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: C1=CC=C(C(=C1)C(=O)C2=C(C=CC(=C2)Br)NC(=O)CCl)F
• IUPAC Name: N-[4-bromo-2-(2-fluorobenzoyl)phenyl]-2-chloroacetamide
• InChIKey: HOQSGKIDIDLTAG-UHFFFAOYSA-N
• INCHI: 1S/C15H10BrClFNO2/c16-9-5-6-13(19-14(20)8-17)11(7-9)15(21)10-3-1-2-4-12(10)18/h1-7H,8H2,(H,19,20)
• Isomeric SMILES: C1=CC=C(C(=C1)C(=O)C2=C(C=CC(=C2)Br)NC(=O)CCl)F
• Alternate CAS: 85508-36-7
• PubChem CID: 3020774

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Benzophenones

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Benzophenones
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzophenones
• Alternative Parents: Aryl-phenylketones Diphenylmethanes Anilides Benzoyl derivatives N-arylamides Bromobenzenes Fluorobenzenes Aryl fluorides Aryl bromides Vinylogous halides Chloroacetamides Vinylogous amides Secondary carboxylic acid amides Organochlorides Hydrocarbon derivatives Organofluorides Alkyl chlorides Organic oxides Organobromides
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Benzophenone - Aryl-phenylketone - Diphenylmethane - Anilide - Benzoyl - Aryl ketone - N-arylamide - Bromobenzene - Fluorobenzene - Halobenzene - Aryl bromide - Aryl fluoride - Aryl halide - Chloroacetamide - Vinylogous amide - Vinylogous halide - Carboxamide group - Ketone - Secondary carboxylic acid amide - Carboxylic acid derivative - Organonitrogen compound - Organooxygen compound - Organohalogen compound - Organobromide - Carbonyl group - Alkyl halide - Hydrocarbon derivative - Organic oxide - Alkyl chloride - Organic oxygen compound - Organic nitrogen compound - Organochloride - Organofluoride - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as benzophenones. These are organic compounds containing a ketone attached to two phenyl groups.
• 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

Chemical and Physical Properties

• Molecular Weight: 370.600 g/mol
• XLogP3: 4.400
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 4
• Exact Mass: 368.957 Da
• Monoisotopic Mass: 368.957 Da
• Topological Polar Surface Area: 46.200 Ų
• Heavy Atom Count: 21
• Formal Charge: 0
• Complexity: 396.000
• 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