N-(4-Methylphenyl)hydroxylamine , CAS No.623-10-9

CAS: 623-10-9 Cat. No.: N1055202 Molecular Weight: 123.15 PubChem CID: 69333

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: CC1=CC=C(C=C1)NO
• IUPAC Name: N-(4-methylphenyl)hydroxylamine
• InChIKey: AGJOAIMUXIQLCN-UHFFFAOYSA-N
• INCHI: 1S/C7H9NO/c1-6-2-4-7(8-9)5-3-6/h2-5,8-9H,1H3
• Isomeric SMILES: CC1=CC=C(C=C1)NO
• PubChem CID: 69333
• Molecular Weight: 123.15

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class N-phenylhydroxylamines

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: N-phenylhydroxylamines
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: N-phenylhydroxylamines
• Alternative Parents: Arylhydroxamates 1-hydroxylamino, 2-unsubstituted benzenoids Toluenes N-organohydroxylamines Organopnictogen compounds Organic oxygen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: N-phenylhydroxylamine - 1-hydroxylamino, 2-unsubstituted benzenoid - Arylhydroxamate - Toluene - Monocyclic benzene moiety - N-organohydroxylamine - 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 n-phenylhydroxylamines. These are hydroxylamines that are N-substituted with a phenyl group.
• External Descriptors: an aromatic compound

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: 123.150 g/mol
• XLogP3: 1.700
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 1
• Exact Mass: 123.068 Da
• Monoisotopic Mass: 123.068 Da
• Topological Polar Surface Area: 32.299 Ų
• Heavy Atom Count: 9
• Formal Charge: 0
• Complexity: 77.000
• 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