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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
Names and Synonyms:
Dimethylanilinium Tetrakis(Pentafluorophenyl)Borate
Borate(1-), tetrakis(pentafluorophenyl)-, hydrogen, compd. with N,N-dimethylbenzenamine (1:1:1)
Benzene, pentafluoro-, boron complex
Benzenamine, N,N-dimethyl-, tetrakis(pentafluorophenyl)borate(1-)
N,N-Dimethylanilinium tetrakis(pentafluorophenyl)borate
Dimethylanilinium tetrakis(pentafluorophenyl)borate
Dimethylphenylammonium tetrakis(pentafluorophenyl)borate
N,N-Dimethylanilinium tetrakis(perfluorophenyl)borate
BF 20
N,N-Dimethylphenylamine tetrakis(pentafluorophenyl)borate
Dimethylphenylammonium tetrakis(perfluorophenyl)borate
Dimethyl(phenyl)ammonium tetrakis(2,3,4,5,6-pentafluorophenyl)borate
Phenyldimethylammonium tetrakis(pentafluorophenyl)borate
N,N-Dimethylanilium tetrakis(pentafluorophenyl)borate
N,N-Dimethylanilinium (tetrapentafluorophenyl)borate
Dimethylphenylammonium tetrapentafluorophenylborate
N,N-Dimethylanilinium tetra(perfluorophenyl)borate
DMAH-BF 20
Identifiers:
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:
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
Key Properties
Melting Point
225-227 °C (decomp)
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 801.23 g/mol | CAS Common Chemistry |
| 801.2270000000002 g/mol | RDKit | |
| 801.074344184 g/mol | RDKit | |
| 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 |
| LogP | 6.308600000000002 | RDKit |
| Molar Refractivity | 148.1307 | RDKit |
