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

CAS: 85380-74-1 Cat. No.: P474081 Formula: ¹³C₆Cl₅OH 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

Frequently Asked Questions

What is the purity of this product?

This product is isotopically enriched to ≥99 atom% carbon-13. Isotopic enrichment is a separate specification from chemical purity — a labelled compound has both. This product is supplied at ≥98% purity (chemical assay). Lot-specific values are stated on the Certificate of Analysis.

How should this product be stored?

Store at room temperature, protected from light, under argon. It is supplied under an argon blanket; reseal under inert gas after each use.

How is this product shipped?

This product ships under standard ambient conditions. No temperature-controlled packaging is required.

What are the CAS number, molecular formula and molecular weight?

The CAS Number is 85380-74-1, the molecular formula is 13C6Cl5OH, and the molecular weight is 272.29 g/mol. InChIKey IZUPBVBPLAPZRR-IDEBNGHGSA-N.

What documentation is provided?

Available product documentation, including Certificates of Analysis (COA), Safety Data Sheets (SDS), and specification sheets, is shown in the product document area. Document availability and access follow the current site policy.