bis(2,2,2-trifluoroethyl)amine

• ChemBase ID: 6998
• Molecular Formular: C4H5F6N
• Molecular Mass: 181.0796192
• Monoisotopic Mass: 181.03261849
• SMILES: N(CC(F)(F)F)CC(F)(F)F
• Canonical SMILES: FC(CNCC(F)(F)F)(F)F
• InChI: InChI=1S/C4H5F6N/c5-3(6,7)1-11-2-4(8,9)10/h11H,1-2H2
• InChIKey: GTJGHXLFPMOKCE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: bis(2,2,2-trifluoroethyl)amine
• IUPAC Traditional name: bis(2,2,2-trifluoroethyl)amine
• Synonyms: Bis(2,2,2-trifluoroethyl)amine; Bis(2,2,2-trifluoroethyl)amine; 1,1,1,5,5,5-Hexafluoro-3-azapentane; Bis(2,2,2-trifluoroethyl)amine 97%; 双(2,2,2-三氟乙基)胺

Database IDs

• CAS Number: 407-01-2
• EC Number: 206-978-7
• MDL Number: MFCD00042094
• Beilstein Number: 1811926
• PubChem SID: 160970305
• PubChem CID: 78999

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.7173072
• LogD (pH = 7.4): 1.7173139
• Log P: 1.717314
• Molar Refractivity: 25.5936 cm^3
• Polarizability: 9.323373 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 70-71°C; 70-71°C; 81°C
• Density: 1.100
• Refractive Index: 1.301; 1.3010

Safety Information

• Storage Warning: FLAMMABLE, CORROSIVE; Harmful/Corrosive/Highly Flammable
• European Hazard Symbols: Corrosive (C); X
• UN Number: UN2735
• Hazard Class: 8
• Packing Group: III
• Risk Statements: 20/21/22-34
• Safety Statements: 26-36/37/39-45
• TSCA Listed: false; 否
• GHS Pictograms: GHS05; GHS06
• GHS Hazard statements: H301-H311-H332-H314-H318
• GHS Precautionary statements: P260-P301+P310-P303+P361+P353-P305+P351+P338-P361-P405-P501A

Product Information

• Purity: 96%; 97%