(4-Isothiocyanatophenyl)(2-methoxyphenyl)amine - ≥95% , CAS No.915919-57-2

CAS: 915919-57-2 Cat. No.: I1284837 Molecular Weight: 256.32

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: COC1=CC=CC=C1NC2=CC=C(C=C2)N=C=S
• IUPAC Name: N-(4-isothiocyanatophenyl)-2-methoxyaniline
• InChIKey: VNYQEDMRGWHBSX-UHFFFAOYSA-N
• INCHI: 1S/C14H12N2OS/c1-17-14-5-3-2-4-13(14)16-12-8-6-11(7-9-12)15-10-18/h2-9,16H,1H3
• Molecular Weight: 256.32

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Phenol ethers
      • Subclass Aminophenyl ethers

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Phenol ethers
• Subclass: Aminophenyl ethers
• Intermediate Tree Nodes: Not available
• Direct Parent: Aminophenyl ethers
• Alternative Parents: Methoxyanilines Phenoxy compounds Methoxybenzenes Anisoles Alkyl aryl ethers Primary aromatic amines Isothiocyanates Secondary amines Propargyl-type 1,3-dipolar organic compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Aminophenyl ether - Methoxyaniline - Phenoxy compound - Anisole - Methoxybenzene - Aniline or substituted anilines - Alkyl aryl ether - Monocyclic benzene moiety - Primary aromatic amine - Isothiocyanate - Ether - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Secondary amine - Organonitrogen compound - Amine - Organic nitrogen compound - Hydrocarbon derivative - Organooxygen compound - Organosulfur compound - Organic oxygen compound - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as aminophenyl ethers. These are aromatic compounds that contain a phenol ether, which carries an amine group on the benzene ring.
• 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: 256.320 g/mol
• XLogP3: 4.800
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 4
• Exact Mass: 256.067 Da
• Monoisotopic Mass: 256.067 Da
• Topological Polar Surface Area: 65.700 Ų
• Heavy Atom Count: 18
• Formal Charge: 0
• Complexity: 296.000
• 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