1,2-difluoro-4-methoxybenzene

• ChemBase ID: 9034
• Molecular Formular: C7H6F2O
• Molecular Mass: 144.1187464
• Monoisotopic Mass: 144.03867125
• SMILES: c1c(c(cc(c1)OC)F)F
• Canonical SMILES: COc1ccc(c(c1)F)F
• InChI: InChI=1S/C7H6F2O/c1-10-5-2-3-6(8)7(9)4-5/h2-4H,1H3
• InChIKey: DSEVNUCNUTYYHW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,2-difluoro-4-methoxybenzene
• IUPAC Traditional name: 1,2-difluoro-4-methoxybenzene
• Synonyms: 3,4-Difluoroanisole; 1,2-Difluoro-4-methoxybenzene; 3,4-Difluorophenyl methyl ether; 3,4-Difluoroanisole 98%; 3,4-Difluoroanisole; 1,2-Difluoro-4-methoxybenzene; 3,4-二氟苯甲醚

Database IDs

• CAS Number: 115144-40-6
• MDL Number: MFCD00010730
• Beilstein Number: 6717610
• PubChem SID: 24857536; 160972341
• PubChem CID: 568250

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: 12.301554 Å^3
• Polar Surface Area: 9.23 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Flash Point: 131 °F; 55 °C; 55°C; 55°C(131°F)
• Density: 1.214; 1.216; 1.216 g/mL at 25 °C(lit.)
• Refractive Index: 1.4680; 1.469; n20/D 1.469(lit.)

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; 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: 97%; 98%
• Linear Formula: F2C6H3OCH3

DETAILS

Sigma Aldrich - 291471

Packaging
5 g in glass bottle