(1,1,2,2-tetrafluoroethoxy)benzene

• ChemBase ID: 7725
• Molecular Formular: C8H6F4O
• Molecular Mass: 194.1262528
• Monoisotopic Mass: 194.03547769
• SMILES: c1cccc(c1)OC(C(F)F)(F)F
• Canonical SMILES: FC(C(Oc1ccccc1)(F)F)F
• InChI: InChI=1S/C8H6F4O/c9-7(10)8(11,12)13-6-4-2-1-3-5-6/h1-5,7H
• InChIKey: GRDIVJPQARIBNZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1,1,2,2-tetrafluoroethoxy)benzene
• IUPAC Traditional name: (1,1,2,2-tetrafluoroethoxy)benzene
• Synonyms: (1,1,2,2-Tetrafluoroethoxy)benzene; (1,1,2,2-Tetrafluoroethoxy)benzene 98%; TETRAFLUOROETHOXYBENZENE; (1,1,2,2-Tetrafluoroethoxy)benzene; 1,1,2,2-四氟苯乙醚; 1,1,2,2-四氟乙基苯基醚

Database IDs

• CAS Number: 350-57-2
• EC Number: 206-505-4
• MDL Number: MFCD00042102
• PubChem SID: 160971032; 24879251
• PubChem CID: 67692

CALCULATED PROPERTIES

• Acid pKa: 18.811846
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.130049
• LogD (pH = 7.4): 3.130049
• Log P: 3.130049
• Molar Refractivity: 37.6467 cm^3
• Polarizability: 13.995349 Å^3
• Polar Surface Area: 9.23 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 145-147°C; 152-153 °C(lit.); 152-153°C
• Flash Point: 114.8 °F; 46 °C; 46°C(115°F)
• Density: 1.275 g/mL at 25 °C(lit.); 1.28; 1.3; 1.30
• Refractive Index: 1.4210; 1.422; n20/D 1.4200(lit.)

Safety Information

• Storage Warning: FLAMMABLE; Toxic
• RTECS: DC0340000
• European Hazard Symbols: Irritant (Xi)
• UN Number: 1993; UN1993
• German water hazard class: 2
• Hazard Class: 3
• Packing Group: 3; III
• Risk Statements: 10-36/37/38
• Safety Statements: 26-36; 26-37
• TSCA Listed: false; 否
• GHS Pictograms: GHS02; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H226-H315-H319-H335; H226-H315-H319-H335-H303
• 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: C6H5OCF2CF2H

DETAILS

MP Biomedicals - 05205644

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 552216

Packaging
1, 5 g in glass bottle