N-dodecyl-N-[4-(trifluoroacetyl)phenyl]acetamide

• ChemBase ID: 156647
• Molecular Formular: C22H32F3NO2
• Molecular Mass: 399.4901896
• Monoisotopic Mass: 399.23851393
• SMILES: CCCCCCCCCCCCN(c1ccc(cc1)C(=O)C(F)(F)F)C(=O)C
• Canonical SMILES: CCCCCCCCCCCCN(c1ccc(cc1)C(=O)C(F)(F)F)C(=O)C
• InChI: InChI=1S/C22H32F3NO2/c1-3-4-5-6-7-8-9-10-11-12-17-26(18(2)27)20-15-13-19(14-16-20)21(28)22(23,24)25/h13-16H,3-12,17H2,1-2H3
• InChIKey: GPXFKRMUGRAQRX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-dodecyl-N-[4-(trifluoroacetyl)phenyl]acetamide
• IUPAC Traditional name: N-dodecyl-N-[4-(trifluoroacetyl)phenyl]acetamide
• Synonyms: ETH 6022; N-Dodecyl-4-trifluoroacetylacetanilide; N-Dodecyl-N-(4-trifluoroacetylphenyl)acetamide; Carbonate ionophore III solution; N-十二烷基-N-(4-三氟乙酰苯基)乙酰胺; N-十二烷基-4-三氟乙酰胺基苯乙酮; 碳酸盐离子载体 III 溶液

Database IDs

• CAS Number: 129476-45-5
• MDL Number: MFCD00143927
• PubChem SID: 24853071; 162250784
• PubChem CID: 608659

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 6.645447
• LogD (pH = 7.4): 6.645447
• Log P: 6.645447
• Molar Refractivity: 106.1315 cm^3
• Polarizability: 40.187515 Å^3
• Polar Surface Area: 37.38 Å^2
• Rotatable Bonds: 14
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Flash Point: 1.4 °F; -17 °C

Safety Information

• European Hazard Symbols: Flammable (F); Irritant (Xi)
• UN Number: 2056
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 2
• Risk Statements: 11-19-36/37
• Safety Statements: 16-26
• GHS Pictograms: GHS02; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H225-H319-H335
• GHS Precautionary statements: P210-P261-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 2056 3/PG 2
• Supplemental Hazard Statements: May form explosive peroxides.

Product Information

• Grade: Selectophore™
• Empirical Formula (Hill Notation): C22H32F3NO2

DETAILS

Sigma Aldrich - 21854

General description
Visit our Sensor Applications portal to learn more.
Other Notes
Lipophilic, neutral ionophore selective for carboxylate and hydroxide. Used in solvent-polymeric membrane electrodes1; Ethanol-selective ionophore used in solvent-polymeric membrane optodes for assaying ethanol in beverages2,3
Physical form
solution in 0.5 mL tetrahydrofuran
Legal Information
Selectophore is a trademark of Sigma-Aldrich GmbH