1,2,3,4,5-pentafluoro-6-(trifluoromethyl)benzene

• ChemBase ID: 9405
• Molecular Formular: C7F8
• Molecular Mass: 236.0621256
• Monoisotopic Mass: 235.98722576
• SMILES: c1(c(c(c(c(c1F)C(F)(F)F)F)F)F)F
• Canonical SMILES: Fc1c(F)c(F)c(c(c1F)C(F)(F)F)F
• InChI: InChI=1S/C7F8/c8-2-1(7(13,14)15)3(9)5(11)6(12)4(2)10
• InChIKey: USPWUOFNOTUBAD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,2,3,4,5-pentafluoro-6-(trifluoromethyl)benzene
• IUPAC Traditional name: octafluorotoluene
• Synonyms: Perfluorotoluene; Octafluorotoluene; Octafluorotoluene; Octafluorotoluene 98%; 全氟甲苯; 八氟甲苯

Database IDs

• CAS Number: 434-64-0
• EC Number: 207-104-7
• MDL Number: MFCD00000375
• Beilstein Number: 2057072
• PubChem SID: 24897966; 160972712; 24887180
• PubChem CID: 9906

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.564604
• LogD (pH = 7.4): 3.564604
• Log P: 3.564604
• Molar Refractivity: 33.1137 cm^3
• Polarizability: 11.556137 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: -66°C
• Boiling Point: 103-105°C; 104 °C(lit.); 104°C
• Flash Point: 20 °C; 20°C; 20°C(68°F); 68 °F
• Density: 1.666; 1.666 g/mL at 25 °C(lit.); 1.668
• Refractive Index: 1.368; 1.3680; n20/D 1.368; n20/D 1.368(lit.)

Safety Information

• Storage Warning: Flammable; IRRITANT, FLAMMABLE
• RTECS: XT3530000
• European Hazard Symbols: Flammable (F); X; Harmful (Xn)
• UN Number: 1993; UN1992
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 2; II
• Risk Statements: 11-20/22-36/37/38; 11-20/22-36/38
• Safety Statements: 16-26-29-36/37; 26
• TSCA Listed: true; 是
• GHS Pictograms: GHS02; GHS06
• GHS Signal Word: Danger
• GHS Hazard statements: H225-H301-H331-H315-H319-H335; H225-H302-H315-H319-H331
• GHS Precautionary statements: P210-P261-P305 + P351 + P338-P311; P210-P301+P310-P303+P361+P353-P305+P351+P338-P405-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 2

Product Information

• Purity: ≥98.0% (GC); 98%; 98+%
• Grade: purum
• Linear Formula: C6F5CF3

DETAILS

MP Biomedicals - 05215462

MP Biomedicals Rare Chemical collection

Apollo Scientific Ltd - PC5354

In base, hydroxyl groups react at the 4-position to yield heptafluoro-p-tolyl ethers, which can be used to protect estradiols.

Sigma Aldrich - O2706

Packaging
5 g in glass bottle

Sigma Aldrich - 77297

Other Notes
Reagent used for the protection of alcohols as perfluorotolyl ethers1

REFERENCES

• In the presence of base, OH groups react at the 4-position to give heptafluoro-p-tolyl ethers, which have been used in the protection of estradiols. The phenolic OH can be selectively deprotected with NaOMe: J. Chem. Soc., Chem. Commun., 125 (1984); J. Chem. Res. (Synop.), 114 (1985); J. Chem. Soc., Perkin 1, 2413 (1991).