3-Phenanthrol-d9 - ≥98% , CAS No.922510-20-1

CAS: 922510-20-1 Cat. No.: P955221 Molecular Weight: 203.28 PubChem CID: 46782718

GRADE & PURITY ≥98%

Storage

Room temperature

Specifications

Specifications & Purity

≥98%

Storage

Room temperature

Purity

≥98%

Names and Identifiers

• Canonical Smiles: C1=CC=C2C(=C1)C=CC3=C2C=C(C=C3)O
• IUPAC Name: 1,2,4,5,6,7,8,9,10-nonadeuteriophenanthren-3-ol
• InChIKey: NGPOABOEXMDQBT-LOIXRAQWSA-N
• INCHI: 1S/C14H10O/c15-12-8-7-11-6-5-10-3-1-2-4-13(10)14(11)9-12/h1-9,15H/i1D,2D,3D,4D,5D,6D,7D,8D,9D
• Isomeric SMILES: [2H]C1=C(C(=C2C(=C1[2H])C(=C(C3=C2C(=C(C(=C3[2H])[2H])O)[2H])[2H])[2H])[2H])[2H]
• Alternate CAS: 922510-20-1
• PubChem CID: 46782718
• Molecular Weight: 203.28

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Phenanthrenes and derivatives
      • Subclass Phenanthrols

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Phenanthrenes and derivatives
• Subclass: Phenanthrols
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenanthrols
• Alternative Parents: Naphthols and derivatives 1-hydroxy-2-unsubstituted benzenoids Organooxygen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic homopolycyclic compounds
• Substituents: Phenanthrol - 2-naphthol - Naphthalene - 1-hydroxy-2-unsubstituted benzenoid - Phenol - Organic oxygen compound - Hydrocarbon derivative - Organooxygen compound - Aromatic homopolycyclic compound
• Description: This compound belongs to the class of organic compounds known as phenanthrols. These are compounds containing a phenanthrene (or its hydrogenated derivative) to which a hydroxyl group is attached.
• 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: 203.280 g/mol
• XLogP3: 4.000
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 0
• Exact Mass: 203.13 Da
• Monoisotopic Mass: 203.13 Da
• Topological Polar Surface Area: 20.200 Ų
• Heavy Atom Count: 15
• Formal Charge: 0
• Complexity: 225.000
• Isotope Atom Count: 9
• 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