2-Phenoxyaniline - ≥97% , CAS No.2688-84-8

CAS: 2688-84-8 Cat. No.: P141394 Fórmula: C₁₂H₁₁NO Peso molecular: 185.22 Número CE: 220-254-8

GRADE & PURITY ≥97%

Synonyms

2-phenoxyaniline;2-Aminodiphenyl ether | 4-13-00-00809 (Beilstein Handbook Reference) | A1142 | UNII-T96D49XD9H | BRN 0777766 | Stepronin [INN] | 2,4-Diamino-6-(2,5-dimethoxybenzyl)-5-methylpyrido(2,3-d)pyrimidine mono(2-hydroxyethanesulfonate) | SY009103

Storage

Room temperature

Shipped In

Normal

Visão geral

2-Phenoxyaniline forms crystalline 2:1 (host-to-guest) inclusion complexes with β-cyclodextrin.
2-Phenoxyaniline may be used in the preparation of sodium primary amide complex, 2-PhOC6H4NHNa·NMe[(CH2)2NMe2]2.It was used in the preparation of 2-acetoaminodiphenyl ether.It may be used in the preparation of 4-methyl-2-(2-phenoxyphenyl)azo-phenol.

Specifications

Sinónimos

2-phenoxyaniline;2-Aminodiphenyl ether | 4-13-00-00809 (Beilstein Handbook Reference) | A1142 | UNII-T96D49XD9H | BRN 0777766 | Stepronin [INN] | 2,4-Diamino-6-(2,5-dimethoxybenzyl)-5-methylpyrido(2,3-d)pyrimidine mono(2-hydroxyethanesulfonate) | SY009103

Especificações e pureza

≥97%

Condições de armazenamento de armazenamento

Room temperature

Enviado em

Normal

Pureza

≥97%

Nomes e identificadores

• Pubchem Sid: 508808550
• Sorrisos canónicos: C1=CC=C(C=C1)OC2=CC=CC=C2N
• IUPAC Name: 2-phenoxyaniline
• InChIKey: NMFFUUFPJJOWHK-UHFFFAOYSA-N
• INCHI: 1S/C12H11NO/c13-11-8-4-5-9-12(11)14-10-6-2-1-3-7-10/h1-9H,13H2
• SMILES isoméricas: C1=CC=C(C=C1)OC2=CC=CC=C2N
• WGK Alemanha: 3
• RTECS: BY7940000
• Peso molecular: 185.22
• Reaxy-Rn: 777766
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=777766&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Classe Benzene and substituted derivatives
      • Subclass Diphenylethers

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Classe: Benzene and substituted derivatives
• Subclass: Diphenylethers
• Intermediate Tree Nodes: Not available
• Direct Parent: Diphenylethers
• Alternative Parents: Diarylethers Phenoxy compounds Phenol ethers Aniline and substituted anilines Primary amines Organopnictogen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Diphenylether - Diaryl ether - Phenoxy compound - Aniline or substituted anilines - Phenol ether - Ether - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Hydrocarbon derivative - Primary amine - Organooxygen compound - Organonitrogen compound - Amine - Aromatic homomonocyclic compound
• Descrição: This compound belongs to the class of organic compounds known as diphenylethers. These are aromatic compounds containing two benzene rings linked to each other through an ether 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

Alvos associados (humanos)

VDR Tclin Vitamin D receptor (26531 Activities)

Discover Target: VDR

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Mecanismos de ação

Propriedades químicas e físicas

• Ponto de inflamação (°F): 235.4 °F
• Ponto de inflamação (°C): 113 °C
• Ponto de ebulição (°C): 170°C
• Ponto de fusão (°C): 47-49°C
• Peso molecular: 185.220 g/mol
• XLogP3: 2.500
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 2
• Exact Mass: 185.084 Da
• Monoisotopic Mass: 185.084 Da
• Topological Polar Surface Area: 35.300 Ų
• Heavy Atom Count: 14
• Formal Charge: 0
• Complexity: 166.000
• 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