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

• ChemBase ID: 256318
• Molecular Formular: C9H11ClF3NO2
• Molecular Mass: 257.6373496
• Monoisotopic Mass: 257.04304094
• SMILES: C(COc1cc(N)ccc1OC)(F)(F)F.Cl
• Canonical SMILES: COc1ccc(cc1OCC(F)(F)F)N.Cl
• InChI: InChI=1S/C9H10F3NO2.ClH/c1-14-7-3-2-6(13)4-8(7)15-5-9(10,11)12;/h2-4H,5,13H2,1H3;1H
• InChIKey: IBRJECLAMNDGDV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methoxy-3-(2,2,2-trifluoroethoxy)aniline hydrochloride
• IUPAC Traditional name: 4-methoxy-3-(2,2,2-trifluoroethoxy)aniline hydrochloride
• Synonyms: 4-methoxy-3-(2,2,2-trifluoroethoxy)aniline hydrochloride

Database IDs

• MDL Number: MFCD10686848
• PubChem SID: 164312228
• PubChem CID: 42937474

CALCULATED PROPERTIES

• Acid pKa: 19.85629
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.7588266
• LogD (pH = 7.4): 1.7837464
• Log P: 1.7840736
• Molar Refractivity: 49.1349 cm^3
• Polarizability: 17.803606 Å^3
• Polar Surface Area: 44.48 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 155 - 157°C
• Hydrophobicity(logP): 1.971

Product Information

• Purity: 95%