Phenol-d6 - ≥98 atom% D , CAS No.13127-88-3

CAS: 13127-88-3 Cat. No.: P121281 Fórmula: C₆D₅OD Peso molecular: 100.15 Beilstein Registry Number: 2255089 Número CE: 236-063-8

GRADE & PURITY ≥98 atom% D

Synonyms

Phenol D6 | Phenol D6 100 microg/mL in Acetonitrile | 1,2,3,4,5-pentadeuterio-6-deuteriooxybenzene | EINECS 236-063-8 | MFCD00002144 | (2H6)Phenol | Phenol-d6 | Phenol-d6- | Phenol-D6; Phen-2,3,4,5,6-d5-ol-d; Phenol-d6 (7CI,8CI,9CI); Hexadeuteriophenol |

Storage

Room temperature

Shipped In

Normal

Specifications

Sinónimos

Phenol D6 | Phenol D6 100 microg/mL in Acetonitrile | 1,2,3,4,5-pentadeuterio-6-deuteriooxybenzene | EINECS 236-063-8 | MFCD00002144 | (2H6)Phenol | Phenol-d6 | Phenol-d6- | Phenol-D6; Phen-2,3,4,5,6-d5-ol-d; Phenol-d6 (7CI,8CI,9CI); Hexadeuteriophenol |

Especificações e pureza

≥98 atom% D

Condições de armazenamento de armazenamento

Room temperature

Enviado em

Normal

Pureza

≥98 atom% D

Nomes e identificadores

• Pubchem Sid: 504756912
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504756912
• Sorrisos canónicos: C1=CC=C(C=C1)O
• IUPAC Name: 1,2,3,4,5-pentadeuterio-6-deuteriooxybenzene
• InChIKey: ISWSIDIOOBJBQZ-QNKSCLMFSA-N
• INCHI: 1S/C6H6O/c7-6-4-2-1-3-5-6/h1-5,7H/i1D,2D,3D,4D,5D/hD
• SMILES isoméricas: [2H]C1=C(C(=C(C(=C1[2H])[2H])O[2H])[2H])[2H]
• WGK Alemanha: 2
• Peso molecular: 100.15
• Beilstein: 2255089
• Reaxy-Rn: 969616
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=969616&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Classe Phenols
      • Subclass 1-hydroxy-4-unsubstituted benzenoids

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Classe: Phenols
• Subclass: 1-hydroxy-4-unsubstituted benzenoids
• Intermediate Tree Nodes: Not available
• Direct Parent: 1-hydroxy-4-unsubstituted benzenoids
• Alternative Parents: 1-hydroxy-2-unsubstituted benzenoids Benzene and substituted derivatives Organooxygen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: 1-hydroxy-4-unsubstituted benzenoid - 1-hydroxy-2-unsubstituted benzenoid - Monocyclic benzene moiety - Organic oxygen compound - Hydrocarbon derivative - Organooxygen compound - Aromatic homomonocyclic compound
• Descrição: This compound belongs to the class of organic compounds known as 1-hydroxy-4-unsubstituted benzenoids. These are phenols that are unsubstituted at the 4-position.
• 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

Propriedades químicas e físicas

• Ponto de ebulição (°C): 182°C
• Ponto de fusão (°C): 40-42°C
• Peso molecular: 100.150 g/mol
• XLogP3: 1.500
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 0
• Exact Mass: 100.08 Da
• Monoisotopic Mass: 100.08 Da
• Topological Polar Surface Area: 20.200 Ų
• Heavy Atom Count: 7
• Formal Charge: 0
• Complexity: 46.100
• 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

Referências

1. Xu Jia-qi, Liu Wei, Jiao Fen, Han Jun-wei, Qin Wen-qing, Cai Can.  (2023)  Pyrolysis characteristics of waste printed circuit boards and distribution pattern of their valuable liquid products.  Journal of Central South University,  30  (5): (1523-1538).  [PMID:] [10.1007/s11771-023-5330-8]

Perguntas frequentes

What is the isotopic enrichment of this product?

This product is isotopically enriched to ≥98 atom% deuterium. Isotopic enrichment is a separate specification from chemical purity — a labelled compound has both. Lot-specific values are stated on the Certificate of Analysis.

How should this product be stored?

Store at room temperature.

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 13127-88-3, the molecular formula is C6D5OD, and the molecular weight is 100.15 g/mol. InChIKey ISWSIDIOOBJBQZ-QNKSCLMFSA-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.