1-methoxy-2-methyl-4-(trifluoromethoxy)benzene

• ChemBase ID: 100347
• Molecular Formular: C9H9F3O2
• Molecular Mass: 206.1617696
• Monoisotopic Mass: 206.05546419
• SMILES: O(c1c(cc(cc1)OC(F)(F)F)C)C
• Canonical SMILES: COc1ccc(cc1C)OC(F)(F)F
• InChI: InChI=1S/C9H9F3O2/c1-6-5-7(14-9(10,11)12)3-4-8(6)13-2/h3-5H,1-2H3
• InChIKey: UDUQEVKEBPIJJE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methoxy-2-methyl-4-(trifluoromethoxy)benzene
• IUPAC Traditional name: 1-methoxy-2-methyl-4-(trifluoromethoxy)benzene
• Synonyms: 2-methoxy-5-(trifluoromethoxy)toluene

Database IDs

• MDL Number: MFCD04972926
• PubChem SID: 162086616
• PubChem CID: 2783320

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.7601075
• LogD (pH = 7.4): 3.7601075
• Log P: 3.7601075
• Molar Refractivity: 40.6327 cm^3
• Polarizability: 16.558855 Å^3
• Polar Surface Area: 18.46 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant