1，3-Dibromo-4，6-Bis(Acetamido)Benzene - ≥97% , CAS No.132530-67-7

CAS: 132530-67-7 Cat. No.: D770233 EC Number: 897-634-0 PubChem CID: 15020094

GRADE & PURITY ≥97%

Storage

Room temperature,Desiccated

Shipped In

Normal

Specifications

Specifications & Purity

≥97%

Storage

Room temperature, Desiccated

Shipped In

Normal

Purity

≥97%

Names and Identifiers

• Canonical Smiles: CC(=O)NC1=CC(=C(C=C1Br)Br)NC(=O)C
• IUPAC Name: N-(5-acetamido-2,4-dibromophenyl)acetamide
• InChIKey: ZESMJYDAJIBPHA-UHFFFAOYSA-N
• INCHI: 1S/C10H10Br2N2O2/c1-5(15)13-9-4-10(14-6(2)16)8(12)3-7(9)11/h3-4H,1-2H3,(H,13,15)(H,14,16)
• Isomeric SMILES: CC(=O)NC1=CC(=C(C=C1Br)Br)NC(=O)C
• PubChem CID: 15020094

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Halobenzenes
• Intermediate Tree Nodes: Not available
• Direct Parent: Bromobenzenes
• Alternative Parents: Aryl bromides Propargyl-type 1,3-dipolar organic compounds Carboximidic acids Organopnictogen compounds Organooxygen compounds Organonitrogen compounds Organobromides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Bromobenzene - Aryl bromide - Aryl halide - Carboximidic acid - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Carboximidic acid derivative - Organic nitrogen compound - Organonitrogen compound - Organobromide - Organohalogen compound - Organooxygen compound - Hydrocarbon derivative - Organopnictogen compound - Organic oxygen compound - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as bromobenzenes. These are organic compounds containing a bromine atom attached to a 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

Chemical and Physical Properties

• Molecular Weight: 350.010 g/mol
• XLogP3: 1.700
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 2
• Exact Mass: 349.909 Da
• Monoisotopic Mass: 347.911 Da
• Topological Polar Surface Area: 58.200 Ų
• Heavy Atom Count: 16
• Formal Charge: 0
• Complexity: 260.000
• 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