1,3,5-trifluoro-2-methoxybenzene

• ChemBase ID: 8139
• Molecular Formular: C7H5F3O
• Molecular Mass: 162.1092096
• Monoisotopic Mass: 162.02924944
• SMILES: Fc1cc(c(c(c1)F)OC)F
• Canonical SMILES: COc1c(F)cc(cc1F)F
• InChI: InChI=1S/C7H5F3O/c1-11-7-5(9)2-4(8)3-6(7)10/h2-3H,1H3
• InChIKey: ZLRIBYUOFAKHEF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3,5-trifluoro-2-methoxybenzene
• IUPAC Traditional name: 1,3,5-trifluoro-2-methoxybenzene
• Synonyms: 2-Methoxy-1,3,5-trifluorobenzene; 2,4,6-Trifluoroanisole; 2,4,6-Trifluoroanisole; 2,4,6-三氟苯甲醚

Database IDs

• CAS Number: 219998-30-8
• MDL Number: MFCD01631502
• PubChem SID: 160971446
• PubChem CID: 2776945

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.2436805
• LogD (pH = 7.4): 2.2436805
• Log P: 2.2436805
• Molar Refractivity: 33.1704 cm^3
• Polarizability: 12.18257 Å^3
• Polar Surface Area: 9.23 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Flash Point: 35°C(95°F)
• Refractive Index: 1.4400

Safety Information

• Storage Warning: FLAMMABLE; Flammable
• UN Number: UN3271
• Hazard Class: 3
• Packing Group: III
• Risk Statements: 10
• TSCA Listed: false; 否
• GHS Pictograms: GHS02
• GHS Hazard statements: H226
• GHS Precautionary statements: P210-P241-P280-P303+P361+P353-P403+P235-P501A

Product Information

• Purity: 97%