Sodium [2-(2-bromo-6-chloroanilino)phenyl]acetate - ≥95% , CAS No.127792-45-4

CAS: 127792-45-4 Cat. No.: S935362 EC Number: 641-591-0 PubChem CID: 23680224

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)CC(=O)[O-])NC2=C(C=CC=C2Br)Cl.[Na+]
• IUPAC Name: sodium;2-[2-(2-bromo-6-chloroanilino)phenyl]acetate
• InChIKey: CQEGIAAJWFDGJP-UHFFFAOYSA-M
• INCHI: 1S/C14H11BrClNO2.Na/c15-10-5-3-6-11(16)14(10)17-12-7-2-1-4-9(12)8-13(18)19;/h1-7,17H,8H2,(H,18,19);/q;+1/p-1
• Isomeric SMILES: C1=CC=C(C(=C1)CC(=O)[O-])NC2=C(C=CC=C2Br)Cl.[Na+]
• Alternate CAS: 127792-45-4
• PubChem CID: 23680224

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Aniline and substituted anilines
• Intermediate Tree Nodes: Not available
• Direct Parent: 2-bromoanilines
• Alternative Parents: Bromobenzenes Chlorobenzenes Primary aromatic amines Aryl bromides Aryl chlorides Amino acids Carboxylic acid salts Secondary amines Organic metal halides Monocarboxylic acids and derivatives Carboxylic acids Hydrocarbon derivatives Organic oxides Carbonyl compounds Organic sodium salts Organic zwitterions Organobromides Organochlorides
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: 2-bromoaniline - Halobenzene - Chlorobenzene - Bromobenzene - Aryl bromide - Aryl chloride - Primary aromatic amine - Aryl halide - Amino acid or derivatives - Amino acid - Carboxylic acid salt - Secondary amine - Monocarboxylic acid or derivatives - Carboxylic acid - Organic alkali metal salt - Organic metal halide - Carboxylic acid derivative - Amine - Organohalogen compound - Organobromide - Organochloride - Organonitrogen compound - Organooxygen compound - Organic zwitterion - Organic salt - Carbonyl group - Organic sodium salt - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Organic nitrogen compound - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as 2-bromoanilines. These are organic compounds that contain an aniline carrying a bromine atom at the C2-position.
• 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: 362.580 g/mol
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 4
• Exact Mass: 360.948 Da
• Monoisotopic Mass: 360.948 Da
• Topological Polar Surface Area: 52.200 Ų
• Heavy Atom Count: 20
• Formal Charge: 0
• Complexity: 322.000
• 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: 2

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