Pentachlorophenol-¹³C₆ - ≥99 atom% 13C,≥98% , CAS No.85380-74-1

CAS: 85380-74-1 Cat. No.: P474081 Molecular Weight: 272.29 EC Number: 690-346-4

GRADE & PURITY ≥99 atom% 13C,≥98%

Storage

Protected from light,Room temperature,Argon charged

Shipped In

Normal

Specifications

Specifications & Purity

≥99 atom% 13C, ≥98%

Storage

Protected from light, Room temperature, Argon charged

Shipped In

Normal

Purity

≥99 atom% 13C, ≥98%

Names and Identifiers

• Canonical Smiles: 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
• Isomeric SMILES: [13C]1(=[13C]([13C](=[13C]([13C](=[13C]1Cl)Cl)Cl)Cl)Cl)O
• WGK Germany: 3
• Alternate CAS: 87-86-5(Unlabeled)
• UN Number: 3155
• Packing Group: II
• Molecular Weight: 272.29

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: 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
• 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

Chemical and Physical Properties

• Sensitivity: Moisture and light sensitive
• Refractive Index: n20D1.63 (Predicted)
• Melt Point(°C): 187° C