N-[4-(4-bromophenoxy)phenyl]-2-chloroacetamide - ≥97% , CAS No.36160-96-0

CAS: 36160-96-0 Cat. No.: N1022273 Molecular Weight: 340.600

GRADE & PURITY ≥97%

Storage

Room temperature

Specifications

Specifications & Purity

≥97%

Storage

Room temperature

Purity

≥97%

Names and Identifiers

• Canonical Smiles: C1=CC(=CC=C1NC(=O)CCl)OC2=CC=C(C=C2)Br
• IUPAC Name: N-[4-(4-bromophenoxy)phenyl]-2-chloroacetamide
• InChIKey: MPWWBEFBRKTSIC-UHFFFAOYSA-N
• INCHI: 1S/C14H11BrClNO2/c15-10-1-5-12(6-2-10)19-13-7-3-11(4-8-13)17-14(18)9-16/h1-8H,9H2,(H,17,18)
• Molecular Weight: 340.600

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Diphenylethers
• Intermediate Tree Nodes: Not available
• Direct Parent: Bromodiphenyl ethers
• Alternative Parents: Diarylethers Anilides Phenoxy compounds Phenol ethers N-arylamides Bromobenzenes Aryl bromides Chloroacetamides Secondary carboxylic acid amides Hydrocarbon derivatives Organic oxides Carbonyl compounds Organobromides Organochlorides Organopnictogen compounds Alkyl chlorides
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Bromodiphenyl ether - Diaryl ether - Anilide - Phenoxy compound - N-arylamide - Phenol ether - Bromobenzene - Halobenzene - Aryl bromide - Aryl halide - Chloroacetamide - Carboxamide group - Secondary carboxylic acid amide - Carboxylic acid derivative - Ether - Alkyl chloride - 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 bromodiphenyl ethers. These are compounds that contain two benzene groups linked to each other via an ether bond, and where at least one ring is substituted with a bromo group.
• 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: 340.600 g/mol
• XLogP3: 4.900
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 4
• Exact Mass: 338.966 Da
• Monoisotopic Mass: 338.966 Da
• Topological Polar Surface Area: 38.300 Ų
• Heavy Atom Count: 19
• Formal Charge: 0
• Complexity: 287.000
• 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