1-methoxy-2-(trifluoromethoxy)benzene

• ChemBase ID: 93246
• Molecular Formular: C8H7F3O2
• Molecular Mass: 192.1351896
• Monoisotopic Mass: 192.03981412
• SMILES: O(c1c(cccc1)OC(F)(F)F)C
• Canonical SMILES: COc1ccccc1OC(F)(F)F
• InChI: InChI=1S/C8H7F3O2/c1-12-6-4-2-3-5-7(6)13-8(9,10)11/h2-5H,1H3
• InChIKey: TUXDRFWDZPJPPD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methoxy-2-(trifluoromethoxy)benzene
• IUPAC Traditional name: 1-methoxy-2-(trifluoromethoxy)benzene
• Synonyms: 1-Methoxy-2-(trifluoromethoxy)benzene; 2-(Trifluoromethoxy)anisole 98%

Database IDs

• CAS Number: 261952-22-1
• MDL Number: MFCD01631503
• PubChem SID: 162079931
• PubChem CID: 2777185

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.2466862
• LogD (pH = 7.4): 3.2466862
• Log P: 3.2466862
• Molar Refractivity: 35.5915 cm^3
• Polarizability: 14.841894 Å^3
• Polar Surface Area: 18.46 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 69-70°C/10mm
• Flash Point: 47°C

Safety Information

• Storage Warning: Flammable