4-(2H3)methylphenol - ≥98 atom% D , CAS No.108561-00-8

CAS: 108561-00-8 Cat. No.: H979837 Molecular Weight: 111.16 EC Number: 974-548-2 PubChem CID: 45785212

GRADE & PURITY ≥98 atom% D

Storage

Room temperature

Specifications

Specifications & Purity

≥98 atom% D

Storage

Room temperature

Purity

≥98 atom% D

Names and Identifiers

• Canonical Smiles: CC1=CC=C(C=C1)O
• IUPAC Name: 4-(trideuteriomethyl)phenol
• InChIKey: IWDCLRJOBJJRNH-FIBGUPNXSA-N
• INCHI: 1S/C7H8O/c1-6-2-4-7(8)5-3-6/h2-5,8H,1H3/i1D3
• Isomeric SMILES: [2H]C([2H])([2H])C1=CC=C(C=C1)O
• PubChem CID: 45785212
• Molecular Weight: 111.16

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Phenols
      • Subclass Cresols

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Phenols
• Subclass: Cresols
• Intermediate Tree Nodes: Not available
• Direct Parent: Para cresols
• Alternative Parents: Toluenes 1-hydroxy-2-unsubstituted benzenoids Organooxygen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: P-cresol - 1-hydroxy-2-unsubstituted benzenoid - Toluene - 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 para cresols. These are compounds containing a para cresol moiety, which consists of a benzene ring bearing one hydroxyl group at ring positions 1 and 4.
• 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

• Molecular Weight: 111.160 g/mol
• XLogP3: 1.900
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 0
• Exact Mass: 111.076 Da
• Monoisotopic Mass: 111.076 Da
• Topological Polar Surface Area: 20.200 Ų
• Heavy Atom Count: 8
• Formal Charge: 0
• Complexity: 62.800
• Isotope Atom Count: 3
• 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