N-methyl-4-(trifluoromethoxy)aniline

• ChemBase ID: 7434
• Molecular Formular: C8H8F3NO
• Molecular Mass: 191.1504296
• Monoisotopic Mass: 191.05579854
• SMILES: c1c(ccc(c1)NC)OC(F)(F)F
• Canonical SMILES: CNc1ccc(cc1)OC(F)(F)F
• InChI: InChI=1S/C8H8F3NO/c1-12-6-2-4-7(5-3-6)13-8(9,10)11/h2-5,12H,1H3
• InChIKey: MGCCWCLGIPNIBP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-4-(trifluoromethoxy)aniline
• IUPAC Traditional name: N-methyl-4-(trifluoromethoxy)aniline
• Synonyms: N-Methyl-4-(trifluoromethoxy)aniline; N1-methyl-4-(trifluoromethoxy)aniline; N-Methyl-4-(trifluoromethoxy)aniline 97%

Database IDs

• CAS Number: 41419-59-4
• MDL Number: MFCD00052332
• PubChem SID: 160970741
• PubChem CID: 737351

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.6627157
• LogD (pH = 7.4): 2.873653
• Log P: 2.8771355
• Molar Refractivity: 39.3221 cm^3
• Polarizability: 15.239636 Å^3
• Polar Surface Area: 21.26 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 96-98°C/15mm

Safety Information

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

Product Information

• Purity: 95%; 97%; 98%