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

• ChemBase ID: 98586
• Molecular Formular: C8H7F4NO
• Molecular Mass: 209.1408928
• Monoisotopic Mass: 209.04637673
• SMILES: Nc1c(cccc1)OC(C(F)F)(F)F
• Canonical SMILES: FC(C(Oc1ccccc1N)(F)F)F
• InChI: InChI=1S/C8H7F4NO/c9-7(10)8(11,12)14-6-4-2-1-3-5(6)13/h1-4,7H,13H2
• InChIKey: MUSFRWGGGZNTGC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1,1,2,2-tetrafluoroethoxy)aniline
• IUPAC Traditional name: 2-(1,1,2,2-tetrafluoroethoxy)aniline
• Synonyms: 2-Amino-alpha,alpha,beta,beta-tetrafluorophenetole; 2-(1,1,2,2-Tetrafluoroethoxy)aniline 98%

Database IDs

• CAS Number: 35295-34-2
• MDL Number: MFCD03094306
• PubChem SID: 162084988
• PubChem CID: 2778434

CALCULATED PROPERTIES

• Acid pKa: 18.811087
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.2969413
• LogD (pH = 7.4): 2.3010702
• Log P: 2.3011231
• Molar Refractivity: 42.3471 cm^3
• Polarizability: 15.176502 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 92°C/12mm
• Density: 1.700

Safety Information

• Storage Warning: Toxic/Harmful/Light Sensitive/Keep Cold