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

CAS: 13127-88-3 Cat. No.: P121281 Molecular Weight: 100.15 Beilstein Registry Number: 2255089 EC Number: 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

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 |

Specifications & Purity

≥98 atom% D

Storage

Room temperature

Shipped In

Normal

Purity

≥98 atom% D

Names and Identifiers

• Pubchem Sid: 504756912
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504756912
• Canonical Smiles: 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
• Isomeric SMILES: [2H]C1=C(C(=C(C(=C1[2H])[2H])O[2H])[2H])[2H]
• WGK Germany: 2
• Molecular Weight: 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
    • Class Phenols
      • Subclass 1-hydroxy-4-unsubstituted benzenoids

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

Chemical and Physical Properties

• Boil Point(°C): 182°C
• Melt Point(°C): 40-42°C
• Molecular Weight: 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

References

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]