N-methyl-2-(trifluoromethoxy)aniline

• ChemBase ID: 7108
• Molecular Formular: C8H8F3NO
• Molecular Mass: 191.1504296
• Monoisotopic Mass: 191.05579854
• SMILES: c1cccc(c1NC)OC(F)(F)F
• Canonical SMILES: CNc1ccccc1OC(F)(F)F
• InChI: InChI=1S/C8H8F3NO/c1-12-6-4-2-3-5-7(6)13-8(9,10)11/h2-5,12H,1H3
• InChIKey: VMEUCSINSIZDPO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-2-(trifluoromethoxy)aniline
• IUPAC Traditional name: N-methyl-2-(trifluoromethoxy)aniline
• Synonyms: N-Methyl-2-(trifluoromethoxy)aniline; N-Methyl-2-(trifluoromethoxy)aniline 95%; N1-methyl-2-(trifluoromethoxy)aniline

Database IDs

• CAS Number: 175278-04-3
• MDL Number: MFCD00052334
• PubChem SID: 160970415
• PubChem CID: 2775548

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.8384743
• LogD (pH = 7.4): 2.8766267
• Log P: 2.8771355
• Molar Refractivity: 39.3221 cm^3
• Polarizability: 15.241555 Å^3
• Polar Surface Area: 21.26 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 74-76°C/15mm

Safety Information

• Storage Warning: Harmful; IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 97%