Back to Search
Molecule
Dimethylanilinium Tetrakis(Pentafluorophenyl)Borate
CAS: 118612-00-3 · C32H12BF20N
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 118612-00-3
- Molecular Formula
- C32H12BF20N
- Molecular Mass
- 801.23 g/mol
Identifiers
CAS Registry Number
118612-00-3
SMILES
C[NH+](C)c1ccccc1.Fc1c(F)c(F)c([B-](c2c(F)c(F)c(F)c(F)c2F)(c2c(F)c(F)c(F)c(F)c2F)c2c(F)c(F)c(F)c(F)c2F)c(F)c1F
InChI Key
BRHZQNMGSKUUMN-UHFFFAOYSA-O
InChI
InChI=1S/C24BF20.C8H11N/c26-5-1(6(27)14(35)21(42)13(5)34)25(2-7(28)15(36)22(43)16(37)8(2)29,3-9(30)17(38)23(44)18(39)10(3)31)4-11(32)19(40)24(45)20(41)12(4)33;1-9(2)8-6-4-3-5-7-8/h;3-7H,1-2H3/q-1;/p+1
Names and Synonyms
- Dimethylanilinium Tetrakis(Pentafluorophenyl)Borate Synonym
- Borate(1-), tetrakis(pentafluorophenyl)-, hydrogen, compd. with N,N-dimethylbenzenamine (1:1:1) Synonym
- Benzene, pentafluoro-, boron complex Synonym
- Benzenamine, N,N-dimethyl-, tetrakis(pentafluorophenyl)borate(1-) Synonym
- N,N-Dimethylanilinium tetrakis(pentafluorophenyl)borate Synonym
- Dimethylanilinium tetrakis(pentafluorophenyl)borate Synonym
- Dimethylphenylammonium tetrakis(pentafluorophenyl)borate Synonym
- N,N-Dimethylanilinium tetrakis(perfluorophenyl)borate Synonym
- BF 20 Synonym
- N,N-Dimethylphenylamine tetrakis(pentafluorophenyl)borate Synonym
- Dimethylphenylammonium tetrakis(perfluorophenyl)borate Synonym
- Dimethyl(phenyl)ammonium tetrakis(2,3,4,5,6-pentafluorophenyl)borate Synonym
- Phenyldimethylammonium tetrakis(pentafluorophenyl)borate Synonym
- N,N-Dimethylanilium tetrakis(pentafluorophenyl)borate Synonym
- N,N-Dimethylanilinium (tetrapentafluorophenyl)borate Synonym
- Dimethylphenylammonium tetrapentafluorophenylborate Synonym
- N,N-Dimethylanilinium tetra(perfluorophenyl)borate Synonym
- DMAH-BF 20 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 801.23 g/mol | CAS Common Chemistry |
| 801.2270000000002 g/mol | RDKit | |
| 801.227 g/mol | RDKit | |
| 801.225 g/mol | chempirical lib | |
| Canonical SMILES | [H+].FC=1C(F)=C(F)[C-](=C(F)C1F)[B+3]([C-]=2C(F)=C(F)C(F)=C(F)C2F)([C-]=3C(F)=C(F)C(F)=C(F)C3F)[C-]=4C(F)=C(F)C(F)=C(F)C4F.C=1C=CC(=CC1)N(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C24BF20.C8H11N/c26-5-1(6(27)14(35)21(42)13(5)34)25(2-7(28)15(36)22(43)16(37)8(2)29,3-9(30)17(38)23(44)18(39)10(3)31)4-11(32)19(40)24(45)20(41)12(4)33;1-9(2)8-6-4-3-5-7-8/h;3-7H,1-2H3/q-1;/p+1 | CAS Common Chemistry |
| InChI Key | InChIKey=BRHZQNMGSKUUMN-UHFFFAOYSA-O | CAS Common Chemistry |
| Melting Point | 225-227 °C (decomp) | CAS Common Chemistry |
| Name | Dimethylanilinium tetrakis(pentafluorophenyl)borate | CAS Common Chemistry |
| Heavy Atom Count | 54 | RDKit |
| Hydrogen Bond Acceptors | 0 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 5 | RDKit |
| Topological Polar Surface Area | 4.44 Ų | RDKit |
| 4.36 Ų | chempirical lib | |
| LogP | 6.308600000000002 | RDKit |
| 6.3086 | RDKit | |
| Molar Refractivity | 148.1307 cm³/mol | RDKit |
| Ring Count | 5 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0625 | RDKit |
| 0.06 | chempirical lib | |
| Exact Mass | 801.074344184 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
Convert
Quick conversion
MW = 801.23 g/mol. Edit any field — others recompute live.
