2-Nitro-N-(2-phenoxyethyl)benzenamine , CAS No.103748-27-2

CAS: 103748-27-2 Cat. No.: N1057102 PubChem CID: 2920970

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: C1=CC=C(C=C1)OCCNC2=CC=CC=C2[N+](=O)[O-]
• IUPAC Name: 2-nitro-N-(2-phenoxyethyl)aniline
• InChIKey: PZJKHRQJHJKAFS-UHFFFAOYSA-N
• INCHI: 1S/C14H14N2O3/c17-16(18)14-9-5-4-8-13(14)15-10-11-19-12-6-2-1-3-7-12/h1-9,15H,10-11H2
• Isomeric SMILES: C1=CC=C(C=C1)OCCNC2=CC=CC=C2[N+](=O)[O-]
• Alternate CAS: 103748-27-2
• PubChem CID: 2920970

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Nitrobenzenes
• Intermediate Tree Nodes: Not available
• Direct Parent: Nitrobenzenes
• Alternative Parents: Phenylalkylamines Phenoxy compounds Phenol ethers Nitroaromatic compounds Aniline and substituted anilines Secondary alkylarylamines Alkyl aryl ethers Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Organopnictogen compounds Organic zwitterions Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Nitrobenzene - Phenoxy compound - Nitroaromatic compound - Phenol ether - Phenylalkylamine - Aniline or substituted anilines - Alkyl aryl ether - Secondary aliphatic/aromatic amine - C-nitro compound - Organic nitro compound - Ether - Organic oxoazanium - Secondary amine - Allyl-type 1,3-dipolar organic compound - Propargyl-type 1,3-dipolar organic compound - Organic 1,3-dipolar compound - Organic oxide - Organooxygen compound - Organonitrogen compound - Amine - Hydrocarbon derivative - Organic zwitterion - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as nitrobenzenes. These are compounds containing a nitrobenzene moiety, which consists of a benzene ring with a carbon bearing a nitro 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: 258.269 g/mol
• XLogP3: 3.800
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 5
• Exact Mass: 258.1 Da
• Monoisotopic Mass: 258.1 Da
• Topological Polar Surface Area: 67.100 Ų
• Heavy Atom Count: 19
• Formal Charge: 0
• Complexity: 274.000
• 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