2-(2,2,2-trifluoroethoxy)aniline

• ChemBase ID: 98240
• Molecular Formular: C8H8F3NO
• Molecular Mass: 191.1504296
• Monoisotopic Mass: 191.05579854
• SMILES: Nc1c(cccc1)OCC(F)(F)F
• Canonical SMILES: Nc1ccccc1OCC(F)(F)F
• InChI: InChI=1S/C8H8F3NO/c9-8(10,11)5-13-7-4-2-1-3-6(7)12/h1-4H,5,12H2
• InChIKey: JIKIVGTUYSNUPQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2,2,2-trifluoroethoxy)aniline
• IUPAC Traditional name: 2-(2,2,2-trifluoroethoxy)aniline
• Synonyms: 2-(2,2,2-Trifluoroethoxy)aniline 97%; 2-(2,2,2-trifluoroethoxy)aniline

Database IDs

• CAS Number: 57946-60-8
• MDL Number: MFCD00077605
• PubChem SID: 162084692
• PubChem CID: 2777117

CALCULATED PROPERTIES

• Acid pKa: 19.857279
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.9313724
• LogD (pH = 7.4): 1.9416127
• Log P: 1.9417448
• Molar Refractivity: 42.6717 cm^3
• Polarizability: 15.239802 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 49 - 51°C
• Hydrophobicity(logP): 2.472

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 95%