4-Phenoxyaniline - ≥98% , CAS No.139-59-3

CAS: 139-59-3 Cat. No.: P115495 Molecular Weight: 185.22 Beilstein Registry Number: 777708 EC Number: 205-367-2

GRADE & PURITY ≥98%

Synonyms

4-Amino-1-phenoxybenzene | EN300-17937 | BENZENAMINE, P-PHENOXY- | NSC61131 | NSC-61131 | Benzenamine, 4-phenoxy- | FT-0602155 | HMS1473P08 | Oprea1_328270 | P0981 | SCHEMBL159084 | 4-Aminodiphenyl ether | 4-Aminophenyl phenyl ether | BRD-K85539327-001-01

Storage

Argon charged,Room temperature

Shipped In

Normal

Specifications

Synonyms

4-Amino-1-phenoxybenzene | EN300-17937 | BENZENAMINE, P-PHENOXY- | NSC61131 | NSC-61131 | Benzenamine, 4-phenoxy- | FT-0602155 | HMS1473P08 | Oprea1_328270 | P0981 | SCHEMBL159084 | 4-Aminodiphenyl ether | 4-Aminophenyl phenyl ether | BRD-K85539327-001-01

Specifications & Purity

≥98%

Storage

Argon charged, Room temperature

Shipped In

Normal

Purity

≥98%

Names and Identifiers

• Pubchem Sid: 504751729
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504751729
• Canonical Smiles: C1=CC=C(C=C1)OC2=CC=C(C=C2)N
• IUPAC Name: 4-phenoxyaniline
• InChIKey: WOYZXEVUWXQVNV-UHFFFAOYSA-N
• INCHI: 1S/C12H11NO/c13-10-6-8-12(9-7-10)14-11-4-2-1-3-5-11/h1-9H,13H2
• Isomeric SMILES: C1=CC=C(C=C1)OC2=CC=C(C=C2)N
• WGK Germany: 3
• RTECS: BY7930000
• Molecular Weight: 185.22
• Beilstein: 777708
• Reaxy-Rn: 777708
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=777708&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)

MAOA Tclin Monoamine oxidase A (11911 Activities)

Discover Target: MAOA

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

MAOB Tclin Monoamine oxidase B (8835 Activities)

Discover Target: MAOB

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

Mechanisms of Action

Chemical and Physical Properties

• Solubility: Solubility in water: < 1g/l in water (20°C) Solubility in other solvents: soluble in isopropanol, toluene very soluble in acetone, 1,2-dichloroethane.
• Boil Point(°C): 140°C
• Melt Point(°C): 82-84°C
• Molecular Weight: 185.220 g/mol
• XLogP3: 2.900
• 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: 158.000
• 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

References

1. Xi Yu, Pengfei Yang, Zhiliang Zhang, Liang Wang, Lian Liu, Yongqing Wang.  (2018)  Self-healing polyurethane nanocomposite films with recoverable surface hydrophobicity.  JOURNAL OF APPLIED POLYMER SCIENCE,  135  (27): (46421).  [PMID:] [10.1002/app.46421]