2-methoxy-6-(trifluoromethyl)aniline

• ChemBase ID: 70404
• Molecular Formular: C8H8F3NO
• Molecular Mass: 191.1504296
• Monoisotopic Mass: 191.05579854
• SMILES: Nc1c(cccc1C(F)(F)F)OC
• Canonical SMILES: COc1cccc(c1N)C(F)(F)F
• InChI: InChI=1S/C8H8F3NO/c1-13-6-4-2-3-5(7(6)12)8(9,10)11/h2-4H,12H2,1H3
• InChIKey: GSJOHUUGUAFHKG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methoxy-6-(trifluoromethyl)aniline
• IUPAC Traditional name: 2-methoxy-6-(trifluoromethyl)aniline
• Synonyms: 2-Methoxy-6-(trifluoromethyl)aniline; 2-Methoxy-6-(trifluoromethyl)aniline, JRD; 2-甲氧基-6-(三氟甲基)苯胺, JRD

Database IDs

• CAS Number: 133863-87-3
• MDL Number: MFCD09832384
• PubChem SID: 162036123
• PubChem CID: 11063234

CALCULATED PROPERTIES

• Acid pKa: 18.461447
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.8641815
• LogD (pH = 7.4): 1.8644931
• Log P: 1.8644971
• Molar Refractivity: 43.1953 cm^3
• Polarizability: 15.225781 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• European Hazard Symbols: X
• UN Number: UN2810
• Hazard Class: 6.1
• Packing Group: III
• Risk Statements: 20/21/22-33-36/38
• Safety Statements: 26-28-36/37
• TSCA Listed: false; 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: 95+%; 97%