2-Hydroxyimino-2-phenylacetonitrile, mixture of syn and anti - ≥97% , CAS No.825-52-5

CAS: 825-52-5 Cat. No.: H469711 Molecular Weight: 146.15 EC Number: 212-546-9

GRADE & PURITY ≥97%

Synonyms

MFCD00035803 | MJCQFBKIFDVTTR-CSKARUKUSA-N | Benzeneacetonitrile, .alpha.-(hydroxyimino)- | EINECS 212-546-9 | alpha-(hydroxyimino)benzeneacetonitrile | AKOS006228685 | (E)-N-Hydroxybenzimidoyl cyanide | (2E)-2-hydroxyimino-2-phenylacetonitrile | SCHEMBL4

Storage

Room temperature

Overview

Description

2-Hydroxyimino-2-phenylacetonitrile may be used in the synthesis of 2-t-butoxycarbonyloxyimino-2-phenylacetonitrile ando-chlorobenzyloxycarbonylimino-2-phenylacetonitrile.

Specifications

Synonyms

MFCD00035803 | MJCQFBKIFDVTTR-CSKARUKUSA-N | Benzeneacetonitrile, .alpha.-(hydroxyimino)- | EINECS 212-546-9 | alpha-(hydroxyimino)benzeneacetonitrile | AKOS006228685 | (E)-N-Hydroxybenzimidoyl cyanide | (2E)-2-hydroxyimino-2-phenylacetonitrile | SCHEMBL4

Specifications & Purity

≥97%

Storage

Room temperature

Purity

≥97%

Names and Identifiers

• Canonical Smiles: C1=CC=C(C=C1)C(=NO)C#N
• IUPAC Name: (2E)-2-hydroxyimino-2-phenylacetonitrile
• InChIKey: MJCQFBKIFDVTTR-NTMALXAHSA-N
• INCHI: 1S/C8H6N2O/c9-6-8(10-11)7-4-2-1-3-5-7/h1-5,11H/b10-8-
• Isomeric SMILES: C1=CC=C(C=C1)/C(=N\O)/C#N
• WGK Germany: 2
• Molecular Weight: 146.15
• Reaxy-Rn: 2086299
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2086299&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzene and substituted derivatives
• Alternative Parents: Ketoximes Nitriles Organopnictogen compounds Organic oxygen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Monocyclic benzene moiety - Ketoxime - Nitrile - Carbonitrile - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Hydrocarbon derivative - Organonitrogen compound - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as benzene and substituted derivatives. These are aromatic compounds containing one monocyclic ring system consisting of benzene.
• External Descriptors: ketoxime

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: 146.150 g/mol
• XLogP3: 1.800
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 1
• Exact Mass: 146.048 Da
• Monoisotopic Mass: 146.048 Da
• Topological Polar Surface Area: 56.400 Ų
• Heavy Atom Count: 11
• Formal Charge: 0
• Complexity: 195.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 1
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 1
• Covalently-Bonded Unit Count: 1