4-[3-(4-aminophenoxy)phenoxy]aniline

• ChemBase ID: 146243
• Molecular Formular: C18H16N2O2
• Molecular Mass: 292.33184
• Monoisotopic Mass: 292.12117776
• SMILES: c1cc(cc(c1)Oc1ccc(cc1)N)Oc1ccc(cc1)N
• Canonical SMILES: Nc1ccc(cc1)Oc1cccc(c1)Oc1ccc(cc1)N
• InChI: InChI=1S/C18H16N2O2/c19-13-4-8-15(9-5-13)21-17-2-1-3-18(12-17)22-16-10-6-14(20)7-11-16/h1-12H,19-20H2
• InChIKey: WUPRYUDHUFLKFL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[3-(4-aminophenoxy)phenoxy]aniline
• IUPAC Traditional name: 4-[3-(4-aminophenoxy)phenoxy]aniline
• Synonyms: 1,3-Bis(4-aminophenoxy)benzene; 4,4′-(1,3-Phenylenedioxy)dianiline; 4,4'-(1,3-次苯基二氧)二苯胺

Database IDs

• CAS Number: 2479-46-1
• MDL Number: MFCD00039154
• PubChem SID: 24871238; 162240442
• PubChem CID: 17201

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 3.2741342
• LogD (pH = 7.4): 3.3154283
• Log P: 3.3159683
• Molar Refractivity: 87.9404 cm^3
• Polarizability: 33.276028 Å^3
• Polar Surface Area: 70.5 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 115-118 °C(lit.)

Safety Information

• RTECS: BY8236000
• 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, Gloves

Product Information

• Purity: 95+%; 97%; 98%
• Linear Formula: C6H4(OC6H4NH2)2

DETAILS

Sigma Aldrich - 476323

Packaging
100 g in glass bottle