2,2,2-trifluoroethan-1-amine

• ChemBase ID: 8221
• Molecular Formular: C2H4F3N
• Molecular Mass: 99.0550696
• Monoisotopic Mass: 99.02958379
• SMILES: FC(F)(F)CN
• Canonical SMILES: NCC(F)(F)F
• InChI: InChI=1S/C2H4F3N/c3-2(4,5)1-6/h1,6H2
• InChIKey: KIPSRYDSZQRPEA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2,2-trifluoroethan-1-amine
• IUPAC Traditional name: 2,2,2-trifluoroethylamine
• Synonyms: 2-Amino-1,1,1-trifluoroethane; 2,2,2-Trifluoroethylamine 98%; 2,2,2-Trifluoroethylamine; 2,2,2-trifluoroethan-1-amine; 2,2,2-Trifluoroethylamine; 2-氨基-1,1,1-三氟乙烷; 2,2,2-三氟乙胺

Database IDs

• CAS Number: 753-90-2
• EC Number: 212-041-3
• MDL Number: MFCD00008132
• Beilstein Number: 1733204
• PubChem SID: 160971528; 24889528; 24856307
• PubChem CID: 9773

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 0.1359752
• LogD (pH = 7.4): 0.3265743
• Log P: 0.32963738
• Molar Refractivity: 15.3689 cm^3
• Polarizability: 5.685623 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 220 - 222°C
• Boiling Point: 36°C; 36-37 °C(lit.); 36-38°C; 37-38°C
• Flash Point: -16 °C; -16°C; -16°C(3°F); 3.2 °F
• Density: 1.245; 1.262 g/mL at 20 °C(lit.)
• Refractive Index: 1.295; 1.2950; 1.3010; n20/D 1.301(lit.)
• Vapor Pressure: ~7.6 psi ( 20 °C)
• Hydrophobicity(logP): 0.624

Safety Information

• Storage Warning: Highly Flammable/Corrosive/Harmful/Keep Cold; IRRITANT-HARMFUL, FLAMMABLE, CORROSIVE
• RTECS: KS0175000
• European Hazard Symbols: Corrosive (C); Flammable (F); X
• UN Number: 2733; UN2733
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 2; II
• Risk Statements: 11-20-34; 11-22-34-52/53
• Safety Statements: 26-36/37/39-45-61; 3-9-16-26-36/37/39-45
• TSCA Listed: true; 是
• GHS Pictograms: GHS02; GHS05; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H225-H302-H314; H225-H314-H318-H332
• GHS Precautionary statements: P210-P241-P303+P361+P353-P305+P351+P338-P405-P501A; P210-P280-P305 + P351 + P338-P310
• Personal Protective Equipment: Faceshields, full-face respirator (US), Gloves, Goggles, multi-purpose combination respirator cartridge (US)
• RID/ADR: UN 2733 3/PG 2
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥98.0% (GC); 95%; 98%; 99%; 99.5%
• Linear Formula: CF3CH2NH2

DETAILS

Apollo Scientific Ltd - PC7320

J. Am. Chem. Soc., 97, 952 (1975): very selective catalyst for the isomerisation of unsaturated ketones

Sigma Aldrich - 91692

Other Notes
Direct preparation of 2,2,2-trifluorodiazoethane useful for esterifying sulfonic acids1
Packaging
5, 25 mL in glass bottle

Sigma Aldrich - 269042

Packaging
1, 5 g in ampule

REFERENCES

• Highly effective catalyst for the isomerization of ?-unsaturated ketones to ɑ?-unsaturated ketones: J. Am. Chem. Soc., 97, 952 (1975).