Hydroxy-(4-hydroxy-3-methoxy-phenyl)-acetonitrile , CAS No.33630-46-5

CAS: 33630-46-5 Cat. No.: H1323452 EC Number: 619-705-5 PubChem CID: 14386378

Storage

Room temperature

Shipped In

Normal

Specifications

Storage

Room temperature

Shipped In

Normal

Names and Identifiers

• Canonical Smiles: COC1=C(C=CC(=C1)C(C#N)O)O
• IUPAC Name: 2-hydroxy-2-(4-hydroxy-3-methoxyphenyl)acetonitrile
• InChIKey: VHGYYIXSLHYRBH-UHFFFAOYSA-N
• INCHI: 1S/C9H9NO3/c1-13-9-4-6(8(12)5-10)2-3-7(9)11/h2-4,8,11-12H,1H3
• Isomeric SMILES: COC1=C(C=CC(=C1)C(C#N)O)O
• Alternate CAS: 33630-46-5
• PubChem CID: 14386378

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Phenols
• Subclass: Methoxyphenols
• Intermediate Tree Nodes: Not available
• Direct Parent: Methoxyphenols
• Alternative Parents: Phenoxy compounds Methoxybenzenes Anisoles Alkyl aryl ethers 1-hydroxy-2-unsubstituted benzenoids Secondary alcohols Cyanohydrins Alpha-hydroxynitriles Hydrocarbon derivatives Aromatic alcohols
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Methoxyphenol - Phenoxy compound - Anisole - Methoxybenzene - Phenol ether - Alkyl aryl ether - 1-hydroxy-2-unsubstituted benzenoid - Monocyclic benzene moiety - Alpha-hydroxynitrile - Cyanohydrin - Secondary alcohol - Ether - Carbonitrile - Nitrile - Alcohol - Organonitrogen compound - Organooxygen compound - Aromatic alcohol - Hydrocarbon derivative - Cyanide - Organic oxygen compound - Organic nitrogen compound - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as methoxyphenols. These are compounds containing a methoxy group attached to the benzene ring of a phenol moiety.
• 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: 179.170 g/mol
• XLogP3: 0.000
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 2
• Exact Mass: 179.058 Da
• Monoisotopic Mass: 179.058 Da
• Topological Polar Surface Area: 73.500 Ų
• Heavy Atom Count: 13
• Formal Charge: 0
• Complexity: 210.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1