2-amino-4-[2-(3-amino-4-hydroxyphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]phenol

• ChemBase ID: 6782
• Molecular Formular: C15H12F6N2O2
• Molecular Mass: 366.2583992
• Monoisotopic Mass: 366.08029695
• SMILES: c1c(c(ccc1C(c1ccc(c(c1)N)O)(C(F)(F)F)C(F)(F)F)O)N
• Canonical SMILES: Oc1ccc(cc1N)C(C(F)(F)F)(C(F)(F)F)c1ccc(c(c1)N)O
• InChI: InChI=1S/C15H12F6N2O2/c16-14(17,18)13(15(19,20)21,7-1-3-11(24)9(22)5-7)8-2-4-12(25)10(23)6-8/h1-6,24-25H,22-23H2
• InChIKey: MSTZGVRUOMBULC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-4-[2-(3-amino-4-hydroxyphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]phenol
• IUPAC Traditional name: 2-amino-4-[2-(3-amino-4-hydroxyphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]phenol
• Synonyms: 2,2-Bis(3-amino-4-hydroxyphenyl)-hexafluoropropane; 2,2-Bis(3-amino-4-hydroxyphenyl)hexafluoropropane; 4,4'-(Perfluoropropane-2,2-diyl)bis(2-aminophenol); 4,4'-(1,1,1,3,3,3-Hexafluoropropane-2,2-diyl)bis(2-aminophenol); 2,2-Bis(3-amino-4-hydroxyphenyl)hexafluoropropane 99%; 2,2-双(3-氨基-4-羟基苯基)六氟丙烷

Database IDs

• CAS Number: 83558-87-6
• MDL Number: MFCD00039147
• PubChem SID: 24878553; 160970089
• PubChem CID: 632603

CALCULATED PROPERTIES

• Acid pKa: 9.456025
• H Acceptors: 4
• H Donor: 4
• LogD (pH = 5.5): 3.1111188
• LogD (pH = 7.4): 3.1121075
• Log P: 3.1159778
• Molar Refractivity: 90.5409 cm^3
• Polarizability: 27.803082 Å^3
• Polar Surface Area: 92.5 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 240-243°C; 245-248 °C(lit.); 245-248°C

Safety Information

• Storage Warning: Irritant
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• TSCA Listed: false
• 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%; 98%
• Linear Formula: (F3C)2C(C6H3(NH2)OH)2

DETAILS

Apollo Scientific Ltd - PC1224

Polymer grade

Sigma Aldrich - 541710

Packaging
5 g in glass bottle