3-(2,2,2-trifluoroethoxy)aniline

• ChemBase ID: 264976
• Molecular Formular: C8H8F3NO
• Molecular Mass: 191.1504296
• Monoisotopic Mass: 191.05579854
• SMILES: C(COc1cc(N)ccc1)(F)(F)F
• Canonical SMILES: Nc1cccc(c1)OCC(F)(F)F
• InChI: InChI=1S/C8H8F3NO/c9-8(10,11)5-13-7-3-1-2-6(12)4-7/h1-4H,5,12H2
• InChIKey: IJIAMVTVXHRYIT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2,2,2-trifluoroethoxy)aniline
• IUPAC Traditional name: 3-(2,2,2-trifluoroethoxy)aniline
• Synonyms: 3-(2,2,2-trifluoroethoxy)aniline

Database IDs

• CAS Number: 123207-61-4
• MDL Number: MFCD07432790
• PubChem SID: 164320886
• PubChem CID: 4770944

CALCULATED PROPERTIES

• Acid pKa: 19.858751
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.937384
• LogD (pH = 7.4): 1.9416896
• Log P: 1.9417448
• Molar Refractivity: 42.6717 cm^3
• Polarizability: 15.238972 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 34 - 36°C
• Hydrophobicity(logP): 1.797

Product Information

• Purity: 95%; 95+%