2-methyl-4-(trifluoromethoxy)aniline

• ChemBase ID: 93190
• Molecular Formular: C8H8F3NO
• Molecular Mass: 191.1504296
• Monoisotopic Mass: 191.05579854
• SMILES: Nc1c(cc(cc1)OC(F)(F)F)C
• Canonical SMILES: Nc1ccc(cc1C)OC(F)(F)F
• InChI: InChI=1S/C8H8F3NO/c1-5-4-6(2-3-7(5)12)13-8(9,10)11/h2-4H,12H2,1H3
• InChIKey: IIDBMILLZRYZCH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-4-(trifluoromethoxy)aniline
• IUPAC Traditional name: 2-methyl-4-(trifluoromethoxy)aniline
• Synonyms: 4-Trifluoromethoxy-o-toluidine; 2-Methyl-4-(trifluoromethoxy)aniline; 2-Amino-5-(trifluoromethoxy)toluene; 4-Amino-3-methyl-alpha,alpha,alpha-trifluoroanisole; 2-Methyl-4-(trifluoromethoxy)aniline; 2-甲基-4-(三氟甲氧基)苯胺

Database IDs

• CAS Number: 86256-59-9
• MDL Number: MFCD01631541
• PubChem SID: 162079875
• PubChem CID: 2775546

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.0741456
• LogD (pH = 7.4): 3.0886645
• Log P: 3.088853
• Molar Refractivity: 38.8699 cm^3
• Polarizability: 15.173507 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Toxic/Irritant/Light Sensitive/Keep Cold
• 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: H311-H302-H332-H315-H319
• GHS Precautionary statements: P280H-P305+P351+P338-P309-P310

Product Information

• Purity: 97+%