4-{4-[4-(4-aminophenoxy)phenyl]phenoxy}aniline

• ChemBase ID: 146237
• Molecular Formular: C24H20N2O2
• Molecular Mass: 368.4278
• Monoisotopic Mass: 368.15247789
• SMILES: c1cc(ccc1c1ccc(cc1)Oc1ccc(cc1)N)Oc1ccc(cc1)N
• Canonical SMILES: Nc1ccc(cc1)Oc1ccc(cc1)c1ccc(cc1)Oc1ccc(cc1)N
• InChI: InChI=1S/C24H20N2O2/c25-19-5-13-23(14-6-19)27-21-9-1-17(2-10-21)18-3-11-22(12-4-18)28-24-15-7-20(26)8-16-24/h1-16H,25-26H2
• InChIKey: HYDATEKARGDBKU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{4-[4-(4-aminophenoxy)phenyl]phenoxy}aniline
• IUPAC Traditional name: 4-{4-[4-(4-aminophenoxy)phenyl]phenoxy}aniline
• Synonyms: 4,4′-Bis(4-aminophenoxy)biphenyl; 4,4′-(1,1′-Biphenyl-4,4′-diyldioxy)dianiline; 4,4′-双(4-氨苯氧基)联苯; 4,4′-二(4-氨基苯氧基)联苯

Database IDs

• CAS Number: 13080-85-8
• MDL Number: MFCD00039151
• PubChem SID: 162240436; 24871243
• PubChem CID: 632695

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 4.8981576
• LogD (pH = 7.4): 4.9623437
• Log P: 4.9631934
• Molar Refractivity: 113.0766 cm^3
• Polarizability: 44.30307 Å^3
• Polar Surface Area: 70.5 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 197-200 °C(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 97%
• Linear Formula: (-C6H4OC6H4NH2)2

DETAILS

Sigma Aldrich - 476358

Packaging
5 g in glass bottle