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Molecule
Benzenemethanaminium, N,N,N-Triethyl-, Tetrafluoroborate(1-) (1:1)
CAS: 77794-93-5 · C13H22BF4N
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 77794-93-5
- Molecular Formula
- C13H22BF4N
- Molecular Mass
- 279.13 g/mol
Identifiers
CAS Registry Number
77794-93-5
SMILES
CC[N+](CC)(CC)Cc1ccccc1.F[B-](F)(F)F
InChI Key
KJWXXJMAQURGGG-UHFFFAOYSA-N
InChI
InChI=1S/C13H22N.BF4/c1-4-14(5-2,6-3)12-13-10-8-7-9-11-13;2-1(3,4)5/h7-11H,4-6,12H2,1-3H3;/q+1;-1
Names and Synonyms
- Benzenemethanaminium, N,N,N-Triethyl-, Tetrafluoroborate(1-) (1:1) Systematic Name
- Benzenemethanaminium, N,N,N-triethyl-, tetrafluoroborate(1-) (1:1) Synonym
- Benzenemethanaminium, N,N,N-triethyl-, tetrafluoroborate(1-) Synonym
- Borate(1-), tetrafluoro-, N,N,N-triethylbenzenemethanaminium Synonym
- Benzyltriethylammonium tetrafluoroborate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 279.13 g/mol | CAS Common Chemistry |
| 279.178142984 g/mol | RDKit | |
| Canonical SMILES | [F-][B+3]([F-])([F-])[F-].C=1C=CC(=CC1)C[N+](CC)(CC)CC | CAS Common Chemistry |
| InChI | InChI=1S/C13H22N.BF4/c1-4-14(5-2,6-3)12-13-10-8-7-9-11-13;2-1(3,4)5/h7-11H,4-6,12H2,1-3H3;/q+1;-1 | CAS Common Chemistry |
| InChI Key | InChIKey=KJWXXJMAQURGGG-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 114-115 °C | CAS Common Chemistry |
| Name | Benzenemethanaminium, N,N,N-triethyl-, tetrafluoroborate(1-) (1:1) | CAS Common Chemistry |
| Heavy Atom Count | 19 | RDKit |
| Hydrogen Bond Acceptors | 0 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 0.0 Ų | RDKit |
| LogP | 4.363100000000004 | RDKit |
| 4.3631 | RDKit | |
| Molar Refractivity | 72.21540000000003 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5385 | RDKit |
| 0.54 | chempirical lib | |
| Exact Mass | 279.128 g/mol | chempirical lib |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
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MW = 279.13 g/mol. Edit any field — others recompute live.
