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Molecule
Triethylamine Trihydrofluoride
CAS: 73602-61-6 · C6H18F3N
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 73602-61-6
- Molecular Formula
- C6H18F3N
- Molecular Mass
- 161.21 g/mol
Identifiers
CAS Registry Number
73602-61-6
SMILES
CCN(CC)CC.F.F.F
InChI Key
IKGLACJFEHSFNN-UHFFFAOYSA-N
InChI
InChI=1S/C6H15N.3FH/c1-4-7(5-2)6-3;;;/h4-6H2,1-3H3;3*1H
Names and Synonyms
- Triethylamine Trihydrofluoride Synonym
- Ethanamine, N,N-diethyl-, hydrofluoride (1:3) Synonym
- Ethanamine, N,N-diethyl-, trihydrofluoride Synonym
- Triethylamine trihydrofluoride Synonym
- Triethylamine tris(hydrogen fluoride) Synonym
- Triethylamine tri(hydrogen fluoride) Synonym
- Fluoride (H2F31-), hydrogen, compd. with N,N-diethylethanamine (1:1:1) Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 161.21 g/mol | CAS Common Chemistry |
| 161.211 g/mol | RDKit | |
| Density | 1.01 g/cm³ | CAS Common Chemistry |
| 1.007 g/cm3 @ 20 °C | CAS Common Chemistry | |
| Canonical SMILES | F.N(CC)(CC)CC | CAS Common Chemistry |
| InChI | InChI=1S/C6H15N.3FH/c1-4-7(5-2)6-3;;;/h4-6H2,1-3H3;3*1H | CAS Common Chemistry |
| InChI Key | InChIKey=IKGLACJFEHSFNN-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | -27 °C | CAS Common Chemistry |
| Name | Triethylamine trihydrofluoride | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 3.24 Ų | RDKit |
| 3.01 Ų | chempirical lib | |
| LogP | 1.8056000000000005 | RDKit |
| 1.8056 | RDKit | |
| Molar Refractivity | 40.971000000000004 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 161.139134236 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
External Resources
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MW = 161.21 g/mol; density = 1.010 g/mL. Edit any field — others recompute live.
