4-(4-{2-[4-(4-aminophenoxy)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl}phenoxy)aniline

• ChemBase ID: 11814
• Molecular Formular: C27H20F6N2O2
• Molecular Mass: 518.4503192
• Monoisotopic Mass: 518.14289721
• SMILES: C(c1ccc(Oc2ccc(cc2)N)cc1)(c1ccc(Oc2ccc(cc2)N)cc1)(C(F)(F)F)C(F)(F)F
• Canonical SMILES: FC(C(C(F)(F)F)(c1ccc(cc1)Oc1ccc(cc1)N)c1ccc(cc1)Oc1ccc(cc1)N)(F)F
• InChI: InChI=1S/C27H20F6N2O2/c28-26(29,30)25(27(31,32)33,17-1-9-21(10-2-17)36-23-13-5-19(34)6-14-23)18-3-11-22(12-4-18)37-24-15-7-20(35)8-16-24/h1-16H,34-35H2
• InChIKey: HHLMWQDRYZAENA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-{2-[4-(4-aminophenoxy)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl}phenoxy)aniline
• IUPAC Traditional name: 4-(4-{2-[4-(4-aminophenoxy)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl}phenoxy)aniline
• Synonyms: 2,2-Bis[4-(4-aminophenoxy)phenyl] hexafluoropropane; 2,2-Bis[4-(4-aminophenoxy)phenyl]hexafluoropropane; 4′,4′′′-(Hexafluoroisopropylidene)bis(4-phenoxyaniline); 4,4′-(Hexafluoroisopropylidene)bis(p-phenyleneoxy)dianiline; 2,2-Bis[4-(4-aminophenoxyphenyl)]hexafluoropropane 98%; 2,2-双[4-(4-氨基苯氧基)苯基]-1,1,1,3,3,3-六氟丙烷; 2,2-双[4-(4-氨基苯氧基)苯基]六氟丙烷; 4,4′-(六氟异丙基)双(对苯氧基)二苯胺

Database IDs

• CAS Number: 69563-88-8
• MDL Number: MFCD00015723
• PubChem SID: 160975121; 24864109
• PubChem CID: 94652

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 6.676591
• LogD (pH = 7.4): 6.7230735
• Log P: 6.723683
• Molar Refractivity: 139.0607 cm^3
• Polarizability: 46.721443 Å^3
• Polar Surface Area: 70.5 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 159-163 °C(lit.); 163°C; 163-164°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• RTECS: CY1213000
• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-36/37/38
• Safety Statements: 26-36
• TSCA Listed: false
• 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: 97%; 98%
• Linear Formula: (CF3)2C(C6H4OC6H4NH2)2

DETAILS

Sigma Aldrich - 386669

Packaging
5, 25 g in glass bottle