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

• ChemBase ID: 254708
• Molecular Formular: C8H9ClF3NO
• Molecular Mass: 227.6113696
• Monoisotopic Mass: 227.03247625
• SMILES: C(COc1cc(N)ccc1)(F)(F)F.Cl
• Canonical SMILES: Nc1cccc(c1)OCC(F)(F)F.Cl
• InChI: InChI=1S/C8H8F3NO.ClH/c9-8(10,11)5-13-7-3-1-2-6(12)4-7;/h1-4H,5,12H2;1H
• InChIKey: RYRRTCQGCUMVCM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09673379
• PubChem SID: 164310618
• PubChem CID: 16495699

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: 199 - 201°C
• Hydrophobicity(logP): 2.292

Product Information

• Purity: 95%