3-methyl-5-(trifluoromethoxy)aniline

• ChemBase ID: 296604
• Molecular Formular: C8H8F3NO
• Molecular Mass: 191.1504296
• Monoisotopic Mass: 191.05579854
• SMILES: Cc1cc(cc(c1)OC(F)(F)F)N
• Canonical SMILES: Cc1cc(cc(c1)N)OC(F)(F)F
• InChI: InChI=1S/C8H8F3NO/c1-5-2-6(12)4-7(3-5)13-8(9,10)11/h2-4H,12H2,1H3
• InChIKey: NCXWNLUZPMBTHX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-5-(trifluoromethoxy)aniline
• IUPAC Traditional name: 3-methyl-5-(trifluoromethoxy)aniline
• Synonyms: 3-Methyl-5-(trifluoromethoxy)aniline, JRD; 3-甲基-5-(三氟甲氧基)苯胺,JRD

Database IDs

• CAS Number: 86256-63-5
• MDL Number: MFCD09025380
• PubChem SID: 180682135
• PubChem CID: 46737546

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.0848818
• LogD (pH = 7.4): 3.0888026
• Log P: 3.088853
• Molar Refractivity: 38.8699 cm^3
• Polarizability: 15.174393 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 73°C/1mm
• Refractive Index: 1.4692

Safety Information

• European Hazard Symbols: X
• UN Number: UN2810
• Hazard Class: 6.1
• Packing Group: III
• Risk Statements: 20/21/22-36/38
• Safety Statements: 26-36/37
• TSCA Listed: 否
• GHS Pictograms: GHS06
• GHS Hazard statements: H331-H302-H312-H315-H319
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 97%