1-fluoro-4-methoxybenzene

• ChemBase ID: 8755
• Molecular Formular: C7H7FO
• Molecular Mass: 126.1282832
• Monoisotopic Mass: 126.04809306
• SMILES: c1c(ccc(c1)OC)F
• Canonical SMILES: COc1ccc(cc1)F
• InChI: InChI=1S/C7H7FO/c1-9-7-4-2-6(8)3-5-7/h2-5H,1H3
• InChIKey: VIPWUFMFHBIKQI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-fluoro-4-methoxybenzene
• IUPAC Traditional name: P-fluoroanisole
• Synonyms: 4-Fluoroanisole; 4-Fluoroanisole; 4-Fluoro-1-methoxybenzene; 4-Fluoromethoxybenzene; 4-Methoxyfluorobenzene; 4-Methoxyphenyl Fluoride; NSC 4672; p-Fluoroanisole; p-Fluoromethoxybenzene; p-Fluorophenyl Methyl Ether; p-Methoxyfluorobenzene; 1-Fluoro-4-methoxybenzene; 4-Fluorophenyl methyl ether; 4-Fluoroanisole 99%; p-FLUOROANISOLE; 对氟苯甲醚; 4-氟苯甲醚

Database IDs

• CAS Number: 459-60-9
• EC Number: 207-295-7
• MDL Number: MFCD00000348
• Beilstein Number: 1281425
• PubChem SID: 24894868; 160972062
• PubChem CID: 9987

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.9582765
• LogD (pH = 7.4): 1.9582765
• Log P: 1.9582765
• Molar Refractivity: 32.7376 cm^3
• Polarizability: 12.516383 Å^3
• Polar Surface Area: 9.23 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform
• Apperance: Colourless Oil
• Melting Point: -45 °C(lit.); -45°C; -45°C
• Boiling Point: 156-158°C; 156-158°C; 157 °C(lit.); 157°C
• Flash Point: 109.4 °F; 43 °C; 43°C; 43°C(109°F)
• Density: 1.114; 1.114 g/mL at 25 °C(lit.); 1.116
• Refractive Index: 1.488; 1.4880; n20/D 1.488(lit.)

Safety Information

• Storage Condition: Refrigerator
• Storage Warning: FLAMMABLE; Flammable
• UN Number: 3271; UN1993
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 3; III
• Risk Statements: 10
• TSCA Listed: true; 是
• GHS Pictograms: GHS02
• GHS Signal Word: Warning
• GHS Hazard statements: H226
• GHS Precautionary statements: P210-P241-P280-P303+P361+P353-P403+P235-P501A
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 3271 3/PG 3

Product Information

• Purity: 99%
• Linear Formula: FC6H4OCH3

DETAILS

MP Biomedicals - 05215863

MP Biomedicals Rare Chemical collection

Sigma Aldrich - F4602

Packaging
25 g in glass bottle

Toronto Research Chemicals - F587680

An Acetanilide and Anisole derivative metabolite by liver.

REFERENCES

• Pesenti, C., et al.: ChemBioChem., 5, 590 (2004)
• Sandford, G., et al.: J. Fluorine Chem., 128, 90 (2004)