4-isopropyl-N-phenylaniline - ≥95% , CAS No.5650-10-2

CAS: 5650-10-2 Cat. No.: I693745 Summenformel: C₁₅H₁₇N Molekulargewicht: 211.3 PubChem CID: 21861

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Spezifikationen & Reinheit

≥95%

Storage

Room temperature

Reinheit

≥95%

Produkteigenschaften

• ALogP: 4.6

Namen und Kennungen

• Kanonisches Lächeln: CC(C)C1=CC=C(C=C1)NC2=CC=CC=C2
• IUPAC Name: N-phenyl-4-propan-2-ylaniline
• InChIKey: HKQBGDOVZRQTMC-UHFFFAOYSA-N
• INCHI: 1S/C15H17N/c1-12(2)13-8-10-15(11-9-13)16-14-6-4-3-5-7-14/h3-12,16H,1-2H3
• Isomere SMILES: CC(C)C1=CC=C(C=C1)NC2=CC=CC=C2
• PubChem CID: 21861
• Molekulargewicht: 211.3

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Klasse Benzene and substituted derivatives
      • Subclass Cumenes

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Klasse: Benzene and substituted derivatives
• Subclass: Cumenes
• Intermediate Tree Nodes: Not available
• Direct Parent: Cumenes
• Alternative Parents: Phenylpropanes Aniline and substituted anilines Secondary amines Organopnictogen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Phenylpropane - Cumene - Aniline or substituted anilines - Secondary amine - Organic nitrogen compound - Organopnictogen compound - Hydrocarbon derivative - Organonitrogen compound - Amine - Aromatic homomonocyclic compound
• Beschreibung: This compound belongs to the class of organic compounds known as cumenes. These are aromatic compounds containing a prop-2-ylbenzene moiety.
• 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

Chemische und physikalische Eigenschaften

• Molekulargewicht: 211.300 g/mol
• XLogP3: 4.600
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 3
• Exact Mass: 211.136 Da
• Monoisotopic Mass: 211.136 Da
• Topological Polar Surface Area: 12.000 Ų
• Heavy Atom Count: 16
• Formal Charge: 0
• Complexity: 186.000
• 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