1-methoxy-3-(trifluoromethoxy)benzene

• ChemBase ID: 9180
• Molecular Formular: C8H7F3O2
• Molecular Mass: 192.1351896
• Monoisotopic Mass: 192.03981412
• SMILES: c1cc(cc(c1)OC)OC(F)(F)F
• Canonical SMILES: COc1cccc(c1)OC(F)(F)F
• InChI: InChI=1S/C8H7F3O2/c1-12-6-3-2-4-7(5-6)13-8(9,10)11/h2-5H,1H3
• InChIKey: OKSRAPDSZKICKZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methoxy-3-(trifluoromethoxy)benzene
• IUPAC Traditional name: 1-methoxy-3-(trifluoromethoxy)benzene
• Synonyms: 3-(Trifluoromethoxy)anisole; 1-Methoxy-3-(trifluoromethoxy)benzene; 3-(Trifluoromethoxy)anisole; 3-(三氟甲氧基)苯甲醚

Database IDs

• CAS Number: 142738-94-1
• MDL Number: MFCD01631504
• PubChem SID: 160972487
• PubChem CID: 2777188

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: 14.840483 Å^3
• Polar Surface Area: 18.46 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Flammable; IRRITANT
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 95+%; 97+%