4-Hydroxy-2，5-dimethylbenzonitrile - ≥97% , CAS No.85223-94-5

CAS: 85223-94-5 Cat. No.: H730816 Molecular Weight: 147.17 EC Number: 878-896-5 PubChem CID: 22616159

GRADE & PURITY ≥97%

Storage

Room temperature

Specifications

Specifications & Purity

≥97%

Storage

Room temperature

Purity

≥97%

Names and Identifiers

• Canonical Smiles: CC1=CC(=C(C=C1O)C)C#N
• IUPAC Name: 4-hydroxy-2,5-dimethylbenzonitrile
• InChIKey: DGCLRFNSBZRROX-UHFFFAOYSA-N
• INCHI: 1S/C9H9NO/c1-6-4-9(11)7(2)3-8(6)5-10/h3-4,11H,1-2H3
• Isomeric SMILES: CC1=CC(=C(C=C1O)C)C#N
• Alternate CAS: 85223-94-5
• PubChem CID: 22616159
• Molecular Weight: 147.17

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Xylenes
        • Level5 Xylenols
          • Level6 p-Xylenols

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Xylenes
• Intermediate Tree Nodes: Xylenols
• Direct Parent: p-Xylenols
• Alternative Parents: p-Xylenes Ortho cresols Meta cresols Benzonitriles 1-hydroxy-2-unsubstituted benzenoids Nitriles Organooxygen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: P-xylenol - Benzonitrile - M-cresol - O-cresol - P-xylene - 1-hydroxy-2-unsubstituted benzenoid - Phenol - Carbonitrile - Nitrile - Organooxygen compound - Organonitrogen compound - Organic nitrogen compound - Organic oxygen compound - Cyanide - Hydrocarbon derivative - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as p-xylenols. These are aromatic compounds that contain a p-xylenol moiety, which is a monocyclic benzene carrying exactly two methyl groups at the 1- and 4-positions, and at least one hydroxyl group.
• 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: 147.170 g/mol
• XLogP3: 2.000
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 0
• Exact Mass: 147.068 Da
• Monoisotopic Mass: 147.068 Da
• Topological Polar Surface Area: 44.000 Ų
• Heavy Atom Count: 11
• Formal Charge: 0
• Complexity: 181.000
• Isotope Atom Count: 0
• 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