GRADE & PURITY ≥95%

Storage

Store at 2-8°C,Argon charged

Shipped In

Wet ice

Specifications

Specifications & Purity

≥95%

Storage

Store at 2-8°C, Argon charged

Shipped In

Wet ice

This product requires cold chain shipping. Ground and other economy services are not available.

Purity

≥95%

Names and Identifiers

• Canonical Smiles: C1=CC=C(C(=C1)C(=O)C2=C(C=CC(=C2)Cl)NC(=O)CBr)Cl
• IUPAC Name: 2-bromo-N-[4-chloro-2-(2-chlorobenzoyl)phenyl]acetamide
• InChIKey: JQMAWYRGSOSWNJ-UHFFFAOYSA-N
• INCHI: 1S/C15H10BrCl2NO2/c16-8-14(20)19-13-6-5-9(17)7-11(13)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)Cl)NC(=O)CBr)Cl
• PubChem CID: 79640
• Molecular Weight: 387.07

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 Chlorobenzenes Aryl chlorides Vinylogous halides Vinylogous amides Secondary carboxylic acid amides Organobromides Organic oxides Hydrocarbon derivatives Alkyl bromides Organochlorides Organopnictogen compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Benzophenone - Aryl-phenylketone - Diphenylmethane - Anilide - Benzoyl - Aryl ketone - N-arylamide - Halobenzene - Chlorobenzene - Aryl chloride - Aryl halide - Vinylogous amide - Vinylogous halide - Carboxamide group - Ketone - Secondary carboxylic acid amide - Carboxylic acid derivative - Alkyl bromide - Organohalogen compound - Organobromide - Organochloride - Organonitrogen compound - Organooxygen compound - Hydrocarbon derivative - Carbonyl group - Organic oxide - Organopnictogen compound - Organic oxygen compound - Organic nitrogen compound - Alkyl halide - 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: 387.100 g/mol
• XLogP3: 5.000
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 4
• Exact Mass: 384.927 Da
• Monoisotopic Mass: 384.927 Da
• Topological Polar Surface Area: 46.200 Ų
• Heavy Atom Count: 21
• Formal Charge: 0
• Complexity: 394.000
• 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