pentafluoropyridine

• ChemBase ID: 9712
• Molecular Formular: C5F5N
• Molecular Mass: 169.052216
• Monoisotopic Mass: 168.99509011
• SMILES: c1(c(nc(c(c1F)F)F)F)F
• Canonical SMILES: Fc1nc(F)c(c(c1F)F)F
• InChI: InChI=1S/C5F5N/c6-1-2(7)4(9)11-5(10)3(1)8
• InChIKey: XTGOWLIKIQLYRG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: pentafluoropyridine
• IUPAC Traditional name: pentafluoropyridine
• Synonyms: Pentafluoropyridine; Pentafluoropyridine; 2,3,4,5,6-pentafluoropyridine; Pentafluoropyridine 99%; Perfluoropyridine; 五氟吡啶

Database IDs

• CAS Number: 700-16-3
• EC Number: 211-839-9
• MDL Number: MFCD00006225
• Beilstein Number: 1427064
• PubChem SID: 24849774; 160973019; 24887051
• PubChem CID: 69690

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.2569444
• LogD (pH = 7.4): 2.2569444
• Log P: 2.2569444
• Molar Refractivity: 27.0125 cm^3
• Polarizability: 8.934593 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: -42°C
• Boiling Point: 83-85 °C; 83-85°C; 83-85°C
• Flash Point: 23°C; 23°C(73°F); 25 °C; 77 °F
• Density: 1.54; 1.54 g/mL at 25 °C(lit.); 1.540; 1.618
• Refractive Index: 1.3860; 1.387; 1.3870; n20/D 1.386(lit.); n20/D 1.387
• Hydrophobicity(logP): 1.279

Safety Information

• Storage Warning: Flammable/Irritant; IRRITANT, FLAMMABLE
• European Hazard Symbols: Corrosive (C); X; Harmful (Xn)
• UN Number: 1993; UN2924
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 3; III
• Risk Statements: 10-20/21/22; 10-20/21/22-34
• Safety Statements: 26-28; 9-26-36/37/39-45-60
• TSCA Listed: false; 否
• GHS Pictograms: GHS02; GHS05; GHS06; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H226-H302-H312-H332; H301-H311-H332-H314-H318-H226
• GHS Precautionary statements: P210-P301+P310-P303+P361+P353-P305+P351+P338-P361-P405-P501A; P280
• 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: ≥98.0% (GC); ≥99%; 95%; 95+%; 99%
• Grade: purum
• Empirical Formula (Hill Notation): C5F5N

DETAILS

Apollo Scientific Ltd - PC5800

J. Chem. Soc.,Chem. Commun., 125 (1984):protection of alcohols under phase-transferconditions.

Sigma Aldrich - 158798

Packaging
25 g in ampule

REFERENCES

• Protection of alcohols has been effected under phase-transfer conditions to give preferentially the 4-alkoxy-derivatives which can be cleaved with sodium methoxide in DMF: J. Chem. Soc., Chem. Commun., 125 (1984).