4-(Phenoxymethyl)anilin - ≥95% , CAS No.57181-90-5

CAS: 57181-90-5 Cat. No.: A735771 EG-Nummer: 839-181-3 PubChem CID: 12712561

QUALITÄT & REINHEIT ≥95%

Storage

Vor Licht geschützt,Lagerung bei -20°C,Argon geladen

Shipped In

Eistruhe + Eispads

Spezifikationen

Spezifikationen & Reinheit

≥95%

Storage

Vor Licht geschützt,Lagerung bei -20°C,Argon geladen

Verschickt in

Eistruhe + Eispads

Reinheit

≥95%

Namen und Kennungen

Kanonisches Lächeln

C1=CC=C(C=C1)OCC2=CC=C(C=C2)N

IUPAC Name

4-(phenoxymethyl)aniline

InChIKey

PPRFHWKLSQQYEM-UHFFFAOYSA-N

INCHI

1S/C13H13NO/c14-12-8-6-11(7-9-12)10-15-13-4-2-1-3-5-13/h1-9H,10,14H2

Isomere SMILES

C1=CC=C(C=C1)OCC2=CC=C(C=C2)N

Alternative CAS-Nummer

57181-90-5

PubChem CID

12712561

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Klasse Phenol ethers

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Klasse: Phenol ethers
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenol ethers
• Alternative Parents: Phenoxy compounds Aniline and substituted anilines Alkyl aryl ethers Primary amines Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Phenoxy compound - Aniline or substituted anilines - Phenol ether - Alkyl aryl ether - Monocyclic benzene moiety - Ether - Organic nitrogen compound - Organic oxygen compound - Hydrocarbon derivative - Primary amine - Organooxygen compound - Organonitrogen compound - Amine - Aromatic homomonocyclic compound
• Beschreibung: This compound belongs to the class of organic compounds known as phenol ethers. These are aromatic compounds containing an ether group substituted with a 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

Chemische und physikalische Eigenschaften

• Molekulargewicht: 199.250 g/mol
• XLogP3: 3.100
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 3
• Exact Mass: 199.1 Da
• Monoisotopic Mass: 199.1 Da
• Topological Polar Surface Area: 35.300 Ų
• Heavy Atom Count: 15
• Formal Charge: 0
• Complexity: 169.000
• 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