1,2,3,4,5-pentafluorobenzene

• ChemBase ID: 98384
• Molecular Formular: C6HF5
• Molecular Mass: 168.064156
• Monoisotopic Mass: 167.99984113
• SMILES: Fc1cc(c(c(c1F)F)F)F
• Canonical SMILES: Fc1cc(F)c(c(c1F)F)F
• InChI: InChI=1S/C6HF5/c7-2-1-3(8)5(10)6(11)4(2)9/h1H
• InChIKey: WACNXHCZHTVBJM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,2,3,4,5-pentafluorobenzene
• IUPAC Traditional name: pentafluorobenzene
• Synonyms: PENTAFLUOROBENZENE; Pentafluorobenzene; Pentafluorobenzene 99%; 1,2,3,4,5-Pentafluorobenzene; NSC 88293; 五氟苯

Database IDs

• CAS Number: 363-72-4
• EC Number: 206-658-7
• MDL Number: MFCD00000286
• Beilstein Number: 1911549
• PubChem SID: 162084822; 24887038; 24898618; 24867997
• PubChem CID: 9696

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 2.6867554
• LogD (pH = 7.4): 2.6867554
• Log P: 2.6867554
• Molar Refractivity: 27.14 cm^3
• Polarizability: 9.597815 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: -48 °C(lit.); -48°C; -48°C
• Boiling Point: 84-85°C; 84-85°C; 85 °C(lit.)
• Flash Point: 13°C; 13°C(55°F); 14 °C; 57.2 °F
• Density: 1.514 g/mL at 25 °C(lit.); 1.518
• Refractive Index: 1.391; 1.3910; n20/D 1.391; n20/D 1.391(lit.)

Safety Information

• Storage Warning: Highly Flammable/Harmful
• RTECS: DA6651600
• European Hazard Symbols: Flammable (F); X; Harmful (Xn)
• UN Number: 1993; UN1993
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 2; III
• Risk Statements: 11-22; 11-22-37/38-41
• Safety Statements: 16-29-33-36; 26-39
• TSCA Listed: 是
• GHS Pictograms: GHS02; GHS05; GHS06; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H225-H301; H225-H302-H315-H318-H335
• GHS Precautionary statements: P210-P241-P301+P310-P303+P361+P353-P405-P501A; P210-P261-P280-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 2

Product Information

• Purity: ≥99.0% (GC); 98%; 98+%
• Grade: analytical standard; purum
• Packaging: ampule of 1000 mg
• Linear Formula: HC6F5

DETAILS

Apollo Scientific Ltd - PC5450

Can be used to introduce the pentafluorophenyl group viapentafluorophenyllithium. For a review of the effects of thepentafluorophenyl group: Fluorine Chem. Rev.,8, 1 (1997)

Sigma Aldrich - P5301

Packaging
5, 25 g in glass bottle

Toronto Research Chemicals - P270280

Pentafluorobenzene is a fluorinated benzene with anesthetic properties. Pentafluorobenzene has been shown to potently and reversibly inhibited human α4β2 neuronal nicotinic acetylcholine receptor dependent on drug hydrophobicity in Xenopus laevis oocyte.

REFERENCES

• Fang, Z. et al.: Anesth. Analg., 83, 1097 (1996)
• Used for the introduction of the pentafluorophenyl group via pentafluorophenyllithium, stable at low temperatures. Review of the effects of the pentafluorophenyl group on reactivity: Fluorine Chem. Rev., 8, 1 (1977).