2,2,3,3,3-pentafluoro-1-(1H-imidazol-1-yl)propan-1-one

• ChemBase ID: 15278
• Molecular Formular: C6H3F5N2O
• Molecular Mass: 214.092836
• Monoisotopic Mass: 214.01655383
• SMILES: c1nccn1C(=O)C(C(F)(F)F)(F)F
• Canonical SMILES: O=C(C(C(F)(F)F)(F)F)n1cncc1
• InChI: InChI=1S/C6H3F5N2O/c7-5(8,6(9,10)11)4(14)13-2-1-12-3-13/h1-3H
• InChIKey: VZUSRIIEPFQBNE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2,3,3,3-pentafluoro-1-(1H-imidazol-1-yl)propan-1-one
• IUPAC Traditional name: 2,2,3,3,3-pentafluoro-1-(imidazol-1-yl)propan-1-one
• Synonyms: 1-(Pentafluoropropionyl)imidazole; 1-(Perfluoropropionyl)imidazole; 1-(Pentafluoropropionyl)imidazole; N-(Pentafluoropropionyl)imidazole 98%; 1-(全氟丙酰)咪唑; 五氟丙酰咪唑

Database IDs

• CAS Number: 71735-32-5
• EC Number: 275-944-1
• MDL Number: MFCD00014502
• PubChem SID: 160978585; 24850420
• PubChem CID: 100821

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.0068644
• LogD (pH = 7.4): 1.0075475
• Log P: 1.0075562
• Molar Refractivity: 33.9613 cm^3
• Polarizability: 12.462894 Å^3
• Polar Surface Area: 34.89 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 46-47°C/15mm; 82°C/68mm
• Density: 1.4; 1.4 g/mL at 20 °C(lit.)
• Refractive Index: n20/D 1.399

Safety Information

• Storage Warning: IRRITANT; Irritant/Hygroscopic/Keep Cold
• European Hazard Symbols: Corrosive (C)
• German water hazard class: 3
• Risk Statements: 22-34
• Safety Statements: 26-36/37/39-45
• TSCA Listed: false
• GHS Pictograms: GHS05; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H302-H314
• GHS Precautionary statements: 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
• Storage Temperature: -20°C

Product Information

• Purity: ≥98.5%; ≥98.5% (GC); 97%
• Grade: for GC derivatization
• Derivatization reagent for: Esterifications
• Empirical Formula (Hill Notation): C6H3F5N2O

DETAILS

Sigma Aldrich - 17281

Other Notes
Derivatization agent for alcohols and carboxylic acids, etc. in GC1