pentafluoropropanoic acid

• ChemBase ID: 9705
• Molecular Formular: C3HF5O2
• Molecular Mass: 164.030856
• Monoisotopic Mass: 163.98967037
• SMILES: FC(C(C(=O)O)(F)F)(F)F
• Canonical SMILES: OC(=O)C(C(F)(F)F)(F)F
• InChI: InChI=1S/C3HF5O2/c4-2(5,1(9)10)3(6,7)8/h(H,9,10)
• InChIKey: LRMSQVBRUNSOJL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: pentafluoropropanoic acid
• IUPAC Traditional name: propanoic acid, pentafluoro-
• Synonyms: Pentafluoropropionic acid; Pentafluoropropionic acid; Pentafluoropropanoic acid; Perfluoropropionic acid; Perfluoropropanoic acid 98%; Pentafluoropropionic acid; 全氟丙酸; 五氟丙酸

Database IDs

• CAS Number: 422-64-0
• EC Number: 207-021-6
• MDL Number: MFCD00004170
• Beilstein Number: 1773387
• PubChem SID: 24887178; 160973012; 24854768
• PubChem CID: 62356

CALCULATED PROPERTIES

• Acid pKa: 1.3684716
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.8229642
• LogD (pH = 7.4): -1.9184777
• Log P: 1.6096257
• Molar Refractivity: 18.3219 cm^3
• Polarizability: 7.1370955 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 95-97°C; 96-97 °C(lit.); 96-97°C; 96-98°C
• Flash Point: none°C
• Density: 1.561; 1.561 g/ml; 1.561 g/mL at 25 °C(lit.); 1.576
• Refractive Index: 1.284; 1.2840; n20/D 1.284(lit.)
• Vapor Pressure: ~40 mm Hg (20°C); ~40 mmHg ( 20 °C)
• Vapor Density: ~5.6 (vs air)

Safety Information

• Storage Condition: Room Temperature (15-30°C), Desiccate, Store Under Nitrogen
• Storage Warning: Corrosive/Harmful/Irritant/Hygroscopic/Store under Argon; Hygroscopic; HYGROSCOPIC, CORROSIVE
• RTECS: UF6475000
• European Hazard Symbols: Corrosive (C); X
• UN Number: 1760; 3265; UN3265
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: 2; II
• Australian Hazchem: 2X
• Risk Statements: 20-34; R:34
• Safety Statements: 20-26-36/37/39-45; 26-36/37/39-45; S:26-27/28-36/37/39-46-64
• EU Classification: C9
• EU Hazard Identification Number: 8B
• Emergency Response Guidebook(ERG) Number: 154
• TSCA Listed: true; 是
• GHS Pictograms: GHS05; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H314-H318-H332; H314-H332
• GHS Precautionary statements: P260-P303+P361+P353-P305+P351+P338-P301+P330+P331-P405-P501A; P280-P305 + P351 + P338-P310
• Personal Protective Equipment: Faceshields, full-face respirator (US), Gloves, Goggles, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 3265 8/PG 2

Product Information

• Purity: >97%; ≥97.0% (GC); 97%; 98%
• Grade: purum
• Linear Formula: CF3CF2COOH

DETAILS

MP Biomedicals - 05217307

MP Biomedicals Rare Chemical collection

MP Biomedicals - 02156097

Purity: >97%

Apollo Scientific Ltd - PC5740

The K salt is an alternative to iodopentafluoroethane for conversion of aryl bromides and iodides to corresponding pentafluoroethyl derivatives without sealed tube chemistry

Sigma Aldrich - 245917

Packaging
10, 50 g in glass bottle

REFERENCES

• The K salt is a convenient alternative to iodopentafluoroethane for the conversion of aryl bromides and iodides to their pentafluoroethyl derivatives, avoiding sealed-tube chemistry: Synth. Commun., 18, 965 (1988):