1,2,4-trifluoro-3-methoxybenzene

• ChemBase ID: 8138
• Molecular Formular: C7H5F3O
• Molecular Mass: 162.1092096
• Monoisotopic Mass: 162.02924944
• SMILES: c1cc(c(c(c1F)F)OC)F
• Canonical SMILES: COc1c(F)ccc(c1F)F
• InChI: InChI=1S/C7H5F3O/c1-11-7-5(9)3-2-4(8)6(7)10/h2-3H,1H3
• InChIKey: MLDVKASVEXYFKX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 4920-34-7
• EC Number: 000-000-0
• MDL Number: MFCD01631501
• Beilstein Number: 2557137
• PubChem SID: 160971445
• PubChem CID: 2776944

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: 12.181261 Å^3
• Polar Surface Area: 9.23 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 146°C; 146°C
• Flash Point: 45°C(113°F)
• Refractive Index: 1.445; 1.4450

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%