N-methyl-3-(trifluoromethoxy)aniline hydrochloride

• ChemBase ID: 270161
• Molecular Formular: C8H9ClF3NO
• Molecular Mass: 227.6113696
• Monoisotopic Mass: 227.03247625
• SMILES: C(Oc1cc(NC)ccc1)(F)(F)F.Cl
• Canonical SMILES: CNc1cccc(c1)OC(F)(F)F.Cl
• InChI: InChI=1S/C8H8F3NO.ClH/c1-12-6-3-2-4-7(5-6)13-8(9,10)11;/h2-5,12H,1H3;1H
• InChIKey: TVMPKHPYBZPMJR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-3-(trifluoromethoxy)aniline hydrochloride
• IUPAC Traditional name: N-methyl-3-(trifluoromethoxy)aniline hydrochloride
• Synonyms: N-methyl-3-(trifluoromethoxy)aniline hydrochloride

Database IDs

• MDL Number: MFCD17167222
• PubChem SID: 164326071
• PubChem CID: 50988522

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.861034
• LogD (pH = 7.4): 2.876929
• Log P: 2.8771355
• Molar Refractivity: 39.3221 cm^3
• Polarizability: 15.240574 Å^3
• Polar Surface Area: 21.26 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 113 - 115°C
• Hydrophobicity(logP): 2.853

Product Information

• Purity: 95%