2-methoxy-4-(trifluoromethoxy)aniline

• ChemBase ID: 297035
• Molecular Formular: C8H8F3NO2
• Molecular Mass: 207.1498296
• Monoisotopic Mass: 207.05071316
• SMILES: COc1cc(ccc1N)OC(F)(F)F
• Canonical SMILES: COc1cc(ccc1N)OC(F)(F)F
• InChI: InChI=1S/C8H8F3NO2/c1-13-7-4-5(2-3-6(7)12)14-8(9,10)11/h2-4H,12H2,1H3
• InChIKey: UHSZMPDNKZEQRZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methoxy-4-(trifluoromethoxy)aniline
• IUPAC Traditional name: 2-methoxy-4-(trifluoromethoxy)aniline
• Synonyms: 2-Methoxy-4-(trifluoromethoxy)aniline; 2-甲氧基-4-(三氟甲氧基)苯胺, JRD

Database IDs

• MDL Number: MFCD09832304
• PubChem SID: 180682566
• PubChem CID: 19742940

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.3977153
• LogD (pH = 7.4): 2.417502
• Log P: 2.4177601
• Molar Refractivity: 40.2919 cm^3
• Polarizability: 16.021038 Å^3
• Polar Surface Area: 44.48 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 37-39°C

Safety Information

• European Hazard Symbols: X
• UN Number: UN2811
• Hazard Class: 6.1
• Packing Group: III
• Risk Statements: 20/21/22-33-36/38
• Safety Statements: 26-28-36/37
• TSCA Listed: 否
• GHS Pictograms: GHS06; GHS08
• GHS Hazard statements: H311-H302-H332-H315-H319-H373
• GHS Precautionary statements: P280H-P305+P351+P338-P302+P352-P309-P310

Product Information

• Purity: 97%