2,3,4,6-Tetrachlorophenol Sodium Salt - ≥89% , CAS No.131-61-3

CAS: 131-61-3 Cat. No.: T302374 Molecular Weight: 253.86 EC Number: 678-493-2 PubChem CID: 23616151

GRADE & PURITY ≥89%

Synonyms

UNII-G8I4YC114Q | 2,3,4,6-Tetrachlorphenolnatrium | D92296 | NSC-1557 | 2,3,4,6-Tetrachlorophenol sodium salt | MFCD00019980 | Phenol, 2,3,4,6-tetrachloro-, sodium salt (1:1) | Sodium, (2,3,4,6-tetrachlorophenoxy)- | Sodium 2,3,4,6-tetrachlorophenolate |

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

UNII-G8I4YC114Q | 2, 3, 4, 6-Tetrachlorphenolnatrium | D92296 | NSC-1557 | 2, 3, 4, 6-Tetrachlorophenol sodium salt | MFCD00019980 | Phenol, 2, 3, 4, 6-tetrachloro-, sodium salt (1:1) | Sodium, (2, 3, 4, 6-tetrachlorophenoxy)- | Sodium 2, 3, 4, 6-tetrachlorophenolate |

Specifications & Purity

≥89%

Storage

Room temperature

Shipped In

Normal

Purity

≥89%

Names and Identifiers

• Canonical Smiles: C1=C(C(=C(C(=C1Cl)Cl)Cl)[O-])Cl.[Na+]
• IUPAC Name: sodium;2,3,4,6-tetrachlorophenolate
• InChIKey: YLFFQZKUOUYUFG-UHFFFAOYSA-M
• INCHI: 1S/C6H2Cl4O.Na/c7-2-1-3(8)6(11)5(10)4(2)9;/h1,11H;/q;+1/p-1
• Isomeric SMILES: C1=C(C(=C(C(=C1Cl)Cl)Cl)[O-])Cl.[Na+]
• PubChem CID: 23616151
• Molecular Weight: 253.86

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: Chlorobenzenes
• Alternative Parents: Phenoxides Aryl chlorides Organic metal halides Organooxygen compounds Organochlorides Organic sodium salts Organic oxides Hydrocarbon derivatives Organic cations
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Chlorobenzene - Phenoxide - Aryl chloride - Aryl halide - Organic metal halide - Organic alkali metal salt - Organic oxygen compound - Organic oxide - Organic salt - Organic sodium salt - Organooxygen compound - Organochloride - Organohalogen compound - Hydrocarbon derivative - Organic cation - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as chlorobenzenes. These are compounds containing one or more chlorine atoms attached to a benzene moiety.
• 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: 253.900 g/mol
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 0
• Exact Mass: 253.865 Da
• Monoisotopic Mass: 251.868 Da
• Topological Polar Surface Area: 23.100 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 148.000
• 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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