1-fluoro-3-methoxybenzene

• ChemBase ID: 8756
• Molecular Formular: C7H7FO
• Molecular Mass: 126.1282832
• Monoisotopic Mass: 126.04809306
• SMILES: c1cc(cc(c1)OC)F
• Canonical SMILES: COc1cccc(c1)F
• InChI: InChI=1S/C7H7FO/c1-9-7-4-2-3-6(8)5-7/h2-5H,1H3
• InChIKey: MFJNOXOAIFNSBX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-fluoro-3-methoxybenzene
• IUPAC Traditional name: M-fluoroanisole
• Synonyms: 3-Fluoroanisole; 3-Fluoroanisole; m-FLUOROANISOLE; 3-Fluoroanisole 99%; 1-Fluoro-3-methoxybenzene; 3-氟苯甲醚; 间氟苯甲醚

Database IDs

• CAS Number: 456-49-5
• EC Number: 207-267-4
• MDL Number: MFCD00000335
• Beilstein Number: 1858895
• PubChem SID: 160972063; 24849977
• PubChem CID: 9975

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: 12.516549 Å^3
• Polar Surface Area: 9.23 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: -35°C
• Boiling Point: 158 °C/743 mmHg(lit.); 158°C/743mm; 158-159°C
• Flash Point: 111.2 °F; 43°C(109°F); 44 °C
• Density: 1.104; 1.104 g/mL at 25 °C(lit.)
• Refractive Index: 1.4880; 1.4890; n20/D 1.488(lit.)

Safety Information

• Storage Warning: FLAMMABLE
• European Hazard Symbols: Irritant (Xi)
• UN Number: 1993; UN1993
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 3; III
• Risk Statements: 10; R:36/37/38
• Safety Statements: 16; 7-33-60; S:20-25-26-37/39
• TSCA Listed: false; 否
• 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 1993 3/PG 3

Product Information

• Purity: 98%; 99%
• Linear Formula: FC6H4OCH3

DETAILS

MP Biomedicals - 05204856

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 162310

Packaging
25 g in glass bottle