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

CAS: 2688-84-8 Cat. No.: P141394 Formula: C₁₂H₁₁NO Molecular Weight: 185.22 EC Number: 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

Overview

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

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

Specifications & Purity

≥97%

Storage

Room temperature

Shipped In

Normal

Purity

≥97%

Names and Identifiers

• Pubchem Sid: 508808550
• Canonical Smiles: 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
• Isomeric SMILES: C1=CC=C(C=C1)OC2=CC=CC=C2N
• WGK Germany: 3
• RTECS: BY7940000
• Molecular Weight: 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
    • Class Benzene and substituted derivatives
      • Subclass Diphenylethers

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: 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
• Description: 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

Associated Targets(Human)

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

Mechanisms of Action

Chemical and Physical Properties

• x_flash_point_drop_fahrenheit: 235.4 °F
• x_flash_point_drop_centigrade: 113 °C
• x_boil_point_char: 170°C
• x_melt_point_char: 47-49°C
• Molecular Weight: 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