Pentachlorophenol-¹³C6 - Abundance: ≥99atom%; Chemical Purity: ≥98% , CAS No.85380-74-1

CAS: 85380-74-1 Cat. No.: P346942 Peso molecular: 272.29 Número EC: 690-346-4

Synonyms

Phenol-1,2,3,4,5,6-13C6, 2,3,4,5,6-pentachloro- | Pentachlorophenol-13C6 1000 microg/mL in Methanol | Pentachlorophenol-13C6 | DTXSID30483529 | 2,3,4,5,6-pentachloro(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-trien-1-ol | Pentachlorophenol 13C6 100 microg/mL in Cyc

Storage

Protected from light,Room temperature

Shipped In

Normal

Specifications

Sinónimos

Phenol-1, 2, 3, 4, 5, 6-13C6, 2, 3, 4, 5, 6-pentachloro- | Pentachlorophenol-13C6 1000 microg/mL in Methanol | Pentachlorophenol-13C6 | DTXSID30483529 | 2, 3, 4, 5, 6-pentachloro(1, 2, 3, 4, 5, 6-13C6)cyclohexa-1, 3, 5-trien-1-ol | Pentachlorophenol 13C6 100 microg/mL in Cyc

Especificaciones y pureza

Abundance: ≥99atom%; Chemical Purity: ≥98%

Condiciones de almacenamiento de almacenamiento

Protected from light, Room temperature

Enviado en

Normal

Nombres e identificadores

• Sonrisas canónicas: C1(=C(C(=C(C(=C1Cl)Cl)Cl)Cl)Cl)O
• IUPAC Name: 2,3,4,5,6-pentachloro(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-trien-1-ol
• InChIKey: IZUPBVBPLAPZRR-IDEBNGHGSA-N
• INCHI: 1S/C6HCl5O/c7-1-2(8)4(10)6(12)5(11)3(1)9/h12H/i1+1,2+1,3+1,4+1,5+1,6+1
• Isómeros SMILES: [13C]1(=[13C]([13C](=[13C]([13C](=[13C]1Cl)Cl)Cl)Cl)Cl)O
• WGK Alemania: 3
• CAS alternativo: 87-86-5(Unlabeled)
• Número ONU: 3155
• Grupo de embalaje: II
• Peso molecular: 272.29

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: Phenols
• Subclass: Halophenols
• Intermediate Tree Nodes: Chlorophenols
• Direct Parent: P-chlorophenols
• Alternative Parents: O-chlorophenols M-chlorophenols Chlorobenzenes Aryl chlorides Organooxygen compounds Organochlorides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: 4-chlorophenol - 2-chlorophenol - 3-chlorophenol - Halobenzene - Chlorobenzene - Monocyclic benzene moiety - Aryl halide - Aryl chloride - Organic oxygen compound - Hydrocarbon derivative - Organooxygen compound - Organochloride - Organohalogen compound - Aromatic homomonocyclic compound
• Descripción: 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

Propiedades químicas y físicas

• Sensibilidad: light ＆ moisture sensitive
• Índice de refracción: n20D1.63 (Predicted)
• Punto de fusión (°C): 187° C
• Peso molecular: 272.300 g/mol
• XLogP3: 5.100
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 0
• Exact Mass: 271.864 Da
• Monoisotopic Mass: 269.867 Da
• Topological Polar Surface Area: 20.200 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 150.000
• Isotope Atom Count: 6
• 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