4-(1,1,2,2-tetrafluoroethoxy)aniline

• ChemBase ID: 7113
• Molecular Formular: C8H7F4NO
• Molecular Mass: 209.1408928
• Monoisotopic Mass: 209.04637673
• SMILES: c1c(ccc(c1)N)OC(C(F)F)(F)F
• Canonical SMILES: FC(C(Oc1ccc(cc1)N)(F)F)F
• InChI: InChI=1S/C8H7F4NO/c9-7(10)8(11,12)14-6-3-1-5(13)2-4-6/h1-4,7H,13H2
• InChIKey: ZQQSVTYLRGGCEI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(1,1,2,2-tetrafluoroethoxy)aniline
• IUPAC Traditional name: 4-(1,1,2,2-tetrafluoroethoxy)aniline
• Synonyms: 4-(1,1,2,2-Tetrafluoroethoxy)aniline 98%; 4-(1,1,2,2-Tetrafluoroethoxy)aniline

Database IDs

• CAS Number: 713-62-2
• MDL Number: MFCD00042377
• PubChem SID: 160970420
• PubChem CID: 2776630

CALCULATED PROPERTIES

• Acid pKa: 18.811844
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.2777245
• LogD (pH = 7.4): 2.3008204
• Log P: 2.3011231
• Molar Refractivity: 42.3471 cm^3
• Polarizability: 15.174689 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 104-108°C/11mm
• Density: 1.379
• Refractive Index: 1.462
• Hydrophobicity(logP): 2.865

Safety Information

• Storage Warning: IRRITANT; Toxic
• TSCA Listed: false

Product Information

• Purity: 95%; 97%; 98%