1-methoxy-3-(trifluoromethyl)benzene

• ChemBase ID: 9285
• Molecular Formular: C8H7F3O
• Molecular Mass: 176.1357896
• Monoisotopic Mass: 176.0448995
• SMILES: c1cc(cc(c1)OC)C(F)(F)F
• Canonical SMILES: COc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C8H7F3O/c1-12-7-4-2-3-6(5-7)8(9,10)11/h2-5H,1H3
• InChIKey: XHONYVFDZSPELQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methoxy-3-(trifluoromethyl)benzene
• IUPAC Traditional name: 1-methoxy-3-(trifluoromethyl)benzene
• Synonyms: 3-(Trifluoromethyl)anisole; 3-(Trifluoromethyl)anisole; 1-Methoxy-3-(trifluoromethyl)benzene; Methyl 3-(trifluoromethyl)phenyl ether; 3-Methoxybenzotrifluoride 98%; 3-Trifluoromethylanisole; 3-Methoxybenzotrifluoride; 3-Methoxybenzotrifluoride; 3-(Trifluoromethyl)anisole; 1-Methoxy-3-(trifluoromethyl)benzene; 3-(三氟甲基)苯甲醚

Database IDs

• CAS Number: 454-90-0
• EC Number: 207-229-7
• MDL Number: MFCD00000385
• Beilstein Number: 3048340
• PubChem SID: 160972592
• PubChem CID: 96691

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.693423
• LogD (pH = 7.4): 2.693423
• Log P: 2.693423
• Molar Refractivity: 38.4949 cm^3
• Polarizability: 14.044366 Å^3
• Polar Surface Area: 9.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 159-160°C; 160°C
• Flash Point: 48°C; 48°C(118°F)
• Density: 1.215; 1.217
• Refractive Index: 1.4434; 1.4435

Safety Information

• Storage Warning: FLAMMABLE; Flammable/Irritant
• European Hazard Symbols: Irritant (Xi)
• UN Number: UN1993
• Hazard Class: 3
• Packing Group: III
• Risk Statements: 10-36/37/38
• Safety Statements: 26-37
• TSCA Listed: false; 否
• GHS Pictograms: GHS02; GHS07
• GHS Hazard statements: H226-H315-H319-H335
• GHS Precautionary statements: P210-P241-P303+P361+P353-P305+P351+P338-P405-P501A

Product Information

• Purity: 98%; 99%