4-(4-{2-[4-(4-aminophenoxy)phenyl]propan-2-yl}phenoxy)aniline

• ChemBase ID: 146006
• Molecular Formular: C27H26N2O2
• Molecular Mass: 410.50754
• Monoisotopic Mass: 410.19942808
• SMILES: CC(C)(c1ccc(cc1)Oc1ccc(cc1)N)c1ccc(cc1)Oc1ccc(cc1)N
• Canonical SMILES: CC(c1ccc(cc1)Oc1ccc(cc1)N)(c1ccc(cc1)Oc1ccc(cc1)N)C
• InChI: InChI=1S/C27H26N2O2/c1-27(2,19-3-11-23(12-4-19)30-25-15-7-21(28)8-16-25)20-5-13-24(14-6-20)31-26-17-9-22(29)10-18-26/h3-18H,28-29H2,1-2H3
• InChIKey: KMKWGXGSGPYISJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-{2-[4-(4-aminophenoxy)phenyl]propan-2-yl}phenoxy)aniline
• IUPAC Traditional name: 4-(4-{2-[4-(4-aminophenoxy)phenyl]propan-2-yl}phenoxy)aniline
• Synonyms: 2,2-Bis[4-(4-aminophenoxy)phenyl]propane; 4,4′-(4,4′-Isopropylidenediphenyl-1,1′-diyldioxy)dianiline; 2,2-双[4-(4-氨基苯氧基)苯基]丙烷; 4,4'-(4,4'-异亚丙基二苯基-1,1'-二氧)二苯胺

Database IDs

• CAS Number: 13080-86-9
• EC Number: 235-985-8
• MDL Number: MFCD00039152
• PubChem SID: 162240206; 24871240
• PubChem CID: 83119

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 5.941637
• LogD (pH = 7.4): 5.994138
• Log P: 5.9948287
• Molar Refractivity: 137.1957 cm^3
• Polarizability: 48.35509 Å^3
• Polar Surface Area: 70.5 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 127-130 °C(lit.)

Safety Information

• RTECS: CY1062500
• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves

Product Information

• Purity: 98%
• Linear Formula: (CH3)2C(C6H4OC6H4NH2)2

DETAILS

Sigma Aldrich - 476331

Packaging
50, 250 g in poly bottle