(2-chloro-1,1,2-trifluoroethyl)diethylamine

• ChemBase ID: 97540
• Molecular Formular: C6H11ClF3N
• Molecular Mass: 189.6064496
• Monoisotopic Mass: 189.0532117
• SMILES: N(CC)(CC)C(C(Cl)F)(F)F
• Canonical SMILES: CCN(C(C(Cl)F)(F)F)CC
• InChI: InChI=1S/C6H11ClF3N/c1-3-11(4-2)6(9,10)5(7)8/h5H,3-4H2,1-2H3
• InChIKey: BDZHKUAKSMWSAJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2-chloro-1,1,2-trifluoroethyl)diethylamine
• IUPAC Traditional name: (2-chloro-1,1,2-trifluoroethyl)diethylamine
• Synonyms: (2-Chloro-1,1,2-trifluoroethyl)-N,N-diethylamine; N,N-Diethyl(2-chloro-1,1,2-trifluoroethyl)amine; N-(2-Chloro-1,1,2-trifluoroethyl)diethylamine; Yarovenko's reagent; 2-Chloro-N,N-diethyl-1,1,2-trifluoroethylamine; N,N-二乙基(2-氯-1,1,2-三氟乙基)胺

Database IDs

• CAS Number: 357-83-5
• EC Number: 000-000-0
• MDL Number: MFCD00054672
• Beilstein Number: 1098675
• PubChem SID: 162084147
• PubChem CID: 136184

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.651687
• LogD (pH = 7.4): 2.651687
• Log P: 2.651687
• Molar Refractivity: 39.5293 cm^3
• Polarizability: 14.639371 Å^3
• Polar Surface Area: 3.24 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 38°C/10mm; 38°C/10mm
• Density: 1.19; 1.190

Safety Information

• Storage Warning: Corrosive/Moisture Sensitive/Store under Argon; Moisture Sensitive
• European Hazard Symbols: Corrosive (C)
• UN Number: UN3267
• Hazard Class: 8
• Packing Group: II
• Risk Statements: 34
• Safety Statements: 26-36/37/39-45
• TSCA Listed: 否
• GHS Pictograms: GHS05
• GHS Hazard statements: H314-H318
• GHS Precautionary statements: P260-P303+P361+P353-P305+P351+P338-P301+P330+P331-P405-P501A

Product Information

• Purity: 90%

REFERENCES

• Fluorinating agent for the conversion of alcohols to alkyl fluorides: Isr. J. Chem.,8, 925 (1970) and especially useful in formation of fluorinated sugars: Carbohydrate Res., 47, 286 (1976).