1,2,3-trifluoro-5-methoxybenzene

• ChemBase ID: 8140
• Molecular Formular: C7H5F3O
• Molecular Mass: 162.1092096
• Monoisotopic Mass: 162.02924944
• SMILES: Fc1c(cc(cc1F)OC)F
• Canonical SMILES: COc1cc(F)c(c(c1)F)F
• InChI: InChI=1S/C7H5F3O/c1-11-4-2-5(8)7(10)6(9)3-4/h2-3H,1H3
• InChIKey: WVGMXLCSROHOIY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 203245-17-4
• MDL Number: MFCD00042397
• PubChem SID: 160971447
• PubChem CID: 2776946

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: 12.17825 Å^3
• Polar Surface Area: 9.23 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: ca 20°C
• Boiling Point: 39°C/1mm; 39°C/1mm
• Flash Point: 52°C; 52°C(126°F)
• Refractive Index: 1.4490

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%