2,4,6-Trichlorophen-3,5-d2-ol - ≥98 atom% D , CAS No.93951-80-5

CAS: 93951-80-5 Cat. No.: T1228015 Formule: C₆H₃Cl₃O Poids moléculaire: 199.5 Numéro CE: 106-385-2

GRADE & PURITY ≥98 atom% D

Storage

Room temperature

Shipped In

Normal

Specifications

Spécifications et pureté

≥98 atom% D

Conditions de stockage de stockage

Room temperature

Expédié en

Normal

Pureté

≥98 atom% D

Noms et identifiants

Sourires canoniques

[2H]C1=C(C(=C(C(=C1Cl)O)Cl)[2H])Cl

IUPAC Name

2,4,6-trichloro-3,5-dideuteriophenol

InChIKey

LINPIYWFGCPVIE-QDNHWIQGSA-N

INCHI

1S/C6H3Cl3O/c7-3-1-4(8)6(10)5(9)2-3/h1-2,10H/i1D,2D

Poids moléculaire

199.5

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Classe Phenols
      • Subclass Halophenols
        • Level5 Chlorophenols
          • Level6 P-chlorophenols

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Classe: Phenols
• Subclass: Halophenols
• Intermediate Tree Nodes: Chlorophenols
• Direct Parent: P-chlorophenols
• Alternative Parents: O-chlorophenols Chlorobenzenes Aryl chlorides Organooxygen compounds Organochlorides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: 4-chlorophenol - 2-chlorophenol - Halobenzene - Chlorobenzene - Monocyclic benzene moiety - Aryl halide - Aryl chloride - Organic oxygen compound - Hydrocarbon derivative - Organooxygen compound - Organochloride - Organohalogen compound - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as p-chlorophenols. These are chlorophenols carrying a iodine at the C4 position of the 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

Propriétés chimiques et physiques

• Poids moléculaire: 199.500 g/mol
• XLogP3: 3.700
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 0
• Exact Mass: 197.938 Da
• Monoisotopic Mass: 197.938 Da
• Topological Polar Surface Area: 20.200 Ų
• Heavy Atom Count: 10
• Formal Charge: 0
• Complexity: 108.000
• Isotope Atom Count: 2
• 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