N,N-dimethyl-1-(trifluoroacetyl)-1,4-dihydropyridin-4-iminium trifluoroacetate

• ChemBase ID: 144974
• Molecular Formular: C11H10F6N2O3
• Molecular Mass: 332.1991192
• Monoisotopic Mass: 332.05956151
• SMILES: C[N+](=c1ccn(cc1)C(=O)C(F)(F)F)C.C(=O)(C(F)(F)F)[O-]
• Canonical SMILES: O=C(C(F)(F)F)n1ccc(=[N+](C)C)cc1.[O-]C(=O)C(F)(F)F
• InChI: InChI=1S/C9H10F3N2O.C2HF3O2/c1-13(2)7-3-5-14(6-4-7)8(15)9(10,11)12;3-2(4,5)1(6)7/h3-6H,1-2H3;(H,6,7)/q+1;/p-1
• InChIKey: GOSOPAPEXLJAEZ-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: N,N-dimethyl-1-(trifluoroacetyl)-1,4-dihydropyridin-4-iminium trifluoroacetate
• IUPAC Traditional name: N,N-dimethyl-1-(trifluoroacetyl)pyridin-4-iminium trifluoroacetate
• Synonyms: 4-Dimethylamino-1-trifluoroacetylpyridinium trifluoroacetate; 4-二甲氨基-1-三氟乙酰基吡啶三氟乙酸盐

Database IDs

• CAS Number: 181828-01-3
• MDL Number: MFCD01321272
• Beilstein Number: 7615838
• PubChem SID: 24870814; 162239186
• PubChem CID: 10860529

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): -2.264106
• LogD (pH = 7.4): -2.264106
• Log P: -2.264106
• Molar Refractivity: 61.2579 cm^3
• Polarizability: 17.759018 Å^3
• Polar Surface Area: 23.32 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 102-103 °C(lit.); 103-107 °C

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: ≥97.0% (NT); 97%
• Grade: purum
• Empirical Formula (Hill Notation): C11H10F6N2O3

DETAILS

Sigma Aldrich - 472638

Packaging
1, 10 g in glass bottle

Sigma Aldrich - 39418

Caution
strongly hygroscopic
Other Notes
Efficient reagent for the trifluoroacetylation of various compounds1