triethylamine; trifluoroacetic acid

• ChemBase ID: 157916
• Molecular Formular: C8H16F3NO2
• Molecular Mass: 215.2133496
• Monoisotopic Mass: 215.11331342
• SMILES: CCN(CC)CC.C(=O)(C(F)(F)F)O
• Canonical SMILES: OC(=O)C(F)(F)F.CCN(CC)CC
• InChI: InChI=1S/C6H15N.C2HF3O2/c1-4-7(5-2)6-3;3-2(4,5)1(6)7/h4-6H2,1-3H3;(H,6,7)
• InChIKey: APBBAQCENVXUHL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: triethylamine; trifluoroacetic acid
• IUPAC Traditional name: triethylamine; trifluoroacetic acid
• Synonyms: Triethylamine - Trifluoroacetic acid 1M:2M solution; Triethylammonium trifluoroacetate solution; Trifluoroacetic acid - triethylamine 2M:1M solution; Triethylamine-Trifluoroacetic acid 2M:2M solution; Trifluoroacetic acid - Triethylamine 2M:2M solution; 三乙基胺 - 三氟乙酸 1M:2M 溶液; 三氟乙酸三乙基铵 溶液; 三氟乙酸 - 三乙基胺 2M:1M 溶液; 三乙基胺 - 三氟乙酸 2M:2M 溶液; 三氟乙酸 - 三乙基胺 2M:2M 溶液

Database IDs

• CAS Number: 454-49-9
• MDL Number: MFCD00605543
• Beilstein Number: 4160423
• PubChem SID: 24846284; 24846285; 162252052
• PubChem CID: 12210277

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): -2.2147028
• LogD (pH = 7.4): -1.4690653
• Log P: 1.2605933
• Molar Refractivity: 34.2339 cm^3
• Polarizability: 13.342089 Å^3
• Polar Surface Area: 3.24 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Density: 1.08 g/mL at 20 °C; 1.09 g/mL at 20 °C
• Absorption Wavelength: λ: 260 nm Amax: ≤0.1; λ: 260 nm Amax: ≤0.2; λ: 270 nm Amax: ≤0.03; λ: 280 nm Amax: ≤0.02; λ: 290 nm Amax: ≤0.01; λ: 500 nm Amax: ≤0.01

Safety Information

• European Hazard Symbols: Corrosive (C); Irritant (Xi)
• UN Number: 3265
• German water hazard class: 2
• Hazard Class: 8
• Packing Group: 1
• Risk Statements: 20-35; 36/37/38
• Safety Statements: 26; 26-36/37/39-45
• GHS Pictograms: GHS05; GHS07
• GHS Signal Word: Danger; Warning
• GHS Hazard statements: H314-H335; H315-H319-H335
• GHS Precautionary statements: P261-P280-P305 + P351 + P338-P310; P261-P305 + P351 + P338
• Personal Protective Equipment: Faceshields, full-face respirator (US), Gloves, Goggles, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 3265 8/PG 1

Product Information

• Concentration: in H2O
• Grade: for HPLC; puriss. p.a.
• Suitability: corresponds to standard for filter test
• λ: in concentrate
• Linear Formula: 2CF3COOH · N(CH2CH3)3; CF3COOH · N(CH2CH3)3