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

CAS: 85380-74-1 Cat. No.: P346942 Molecular Weight: 272.29 EC Number: 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

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

Specifications & Purity

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

Storage

Protected from light, Room temperature

Shipped In

Normal

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: light ＆ moisture sensitive
• Refractive Index: n20D1.63 (Predicted)
• Melt Point(°C): 187° C
• Molecular Weight: 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