1,3-difluoro-5-methoxybenzene

• ChemBase ID: 9033
• Molecular Formular: C7H6F2O
• Molecular Mass: 144.1187464
• Monoisotopic Mass: 144.03867125
• SMILES: c1(cc(cc(c1)OC)F)F
• Canonical SMILES: COc1cc(F)cc(c1)F
• InChI: InChI=1S/C7H6F2O/c1-10-7-3-5(8)2-6(9)4-7/h2-4H,1H3
• InChIKey: OTGQPYSISUUHAF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-difluoro-5-methoxybenzene
• IUPAC Traditional name: 1,3-difluoro-5-methoxybenzene
• Synonyms: 3,5-Difluoroanisole; 1,3-Difluoro-5-methoxybenzene; 3,5-Difluorophenyl methyl ether; 3,5-Difluoroanisole 98+%; 3,5-Difluoroanisole; 3,5-Difluoro Anisole; 1,3-difluoro-5-methoxybenzene; 3,5-二氟苯甲醚

Database IDs

• CAS Number: 93343-10-3
• MDL Number: MFCD00042560
• Beilstein Number: 4966844
• PubChem SID: 160972340; 24858241
• PubChem CID: 2724518

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.1009784
• LogD (pH = 7.4): 2.1009784
• Log P: 2.1009784
• Molar Refractivity: 32.954 cm^3
• Polarizability: 12.3037 Å^3
• Polar Surface Area: 9.23 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 145-148°C; 145-148°C
• Flash Point: 111.2 °F; 43°C; 43°C(109°F); 44 °C
• Density: 1.234; 1.234 g/mL at 25 °C(lit.)
• Refractive Index: 1.4660; n20/D 1.466(lit.)
• Hydrophobicity(logP): 2.536

Safety Information

• Storage Warning: Flammable/Irritant; IRRITANT, FLAMMABLE
• European Hazard Symbols: Irritant (Xi)
• UN Number: 1993; UN1993
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 3; III
• Risk Statements: 10-36/37/38
• Safety Statements: 16-26-36/37/39; 26-37
• TSCA Listed: false; 否
• GHS Pictograms: GHS02; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H226-H315-H319-H335
• GHS Precautionary statements: P210-P241-P303+P361+P353-P305+P351+P338-P405-P501A; P261-P305 + P351 + P338
• 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: 95%; 97%; 98%
• Linear Formula: F2C6H3OCH3

DETAILS

Sigma Aldrich - 302228

Packaging
5 g in glass bottle