4-[2-(4-aminophenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]aniline

• ChemBase ID: 94085
• Molecular Formular: C15H12F6N2
• Molecular Mass: 334.2595992
• Monoisotopic Mass: 334.09046771
• SMILES: FC(C(c1ccc(cc1)N)(c1ccc(cc1)N)C(F)(F)F)(F)F
• Canonical SMILES: FC(C(C(F)(F)F)(c1ccc(cc1)N)c1ccc(cc1)N)(F)F
• InChI: InChI=1S/C15H12F6N2/c16-14(17,18)13(15(19,20)21,9-1-5-11(22)6-2-9)10-3-7-12(23)8-4-10/h1-8H,22-23H2
• InChIKey: BEKFRNOZJSYWKZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[2-(4-aminophenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]aniline
• IUPAC Traditional name: 4-[2-(4-aminophenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]aniline
• Synonyms: 4,4′-(Hexafluoroisopropylidene)dianiline; 4,4'-(1,1,1,3,3,3-Hexafluoropropane-2,2-diyl)dianiline; 2,2-Bis(4-aminophenyl)hexafluoropropane 98%; 4,4′-(六氟异亚丙基)二苯胺

Database IDs

• CAS Number: 1095-78-9
• MDL Number: MFCD00039146
• PubChem SID: 24862893; 162080740
• PubChem CID: 622236

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 3.7197874
• LogD (pH = 7.4): 3.7230663
• Log P: 3.7231083
• Molar Refractivity: 86.5791 cm^3
• Polarizability: 26.361801 Å^3
• Polar Surface Area: 52.04 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 195-198 °C(lit.); 195-202°C

Safety Information

• Storage Warning: Irritant/Light Sensitive
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37/39
• 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: 98%
• Linear Formula: (CF3)2C(C6H4NH2)2

DETAILS

Sigma Aldrich - 368148

Packaging
1 g in glass bottle