3-Bromo-4-hydroxyphenylacetonitrile , CAS No.73348-21-7

CAS: 73348-21-7 Cat. No.: B941576 Molecular Weight: 212.040

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: C1=CC(=C(C=C1CC#N)Br)O
• IUPAC Name: 2-(3-bromo-4-hydroxyphenyl)acetonitrile
• InChIKey: XCODWEBAJYREDB-UHFFFAOYSA-N
• INCHI: 1S/C8H6BrNO/c9-7-5-6(3-4-10)1-2-8(7)11/h1-2,5,11H,3H2
• Molecular Weight: 212.040

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Benzyl cyanides

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Benzyl cyanides
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzyl cyanides
• Alternative Parents: O-bromophenols Bromobenzenes 1-hydroxy-2-unsubstituted benzenoids Aryl bromides Nitriles Organooxygen compounds Organobromides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Benzyl-cyanide - 2-halophenol - 2-bromophenol - 1-hydroxy-2-unsubstituted benzenoid - Bromobenzene - Phenol - Halobenzene - Aryl bromide - Aryl halide - Carbonitrile - Nitrile - Organic nitrogen compound - Organohalogen compound - Organobromide - Organonitrogen compound - Organooxygen compound - Hydrocarbon derivative - Cyanide - Organic oxygen compound - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as benzyl cyanides. These are organic compounds containing an acetonitrile with one hydrogen replaced by a phenyl 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: 212.040 g/mol
• XLogP3: 1.900
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 1
• Exact Mass: 210.963 Da
• Monoisotopic Mass: 210.963 Da
• Topological Polar Surface Area: 44.000 Ų
• Heavy Atom Count: 11
• Formal Charge: 0
• Complexity: 174.000
• 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