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N-Methylanilinium Trifluoroacetate
CAS: 29885-95-8 | C9H10F3NO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
29885-95-8
Molecular Formula:
C9H10F3NO2
Molecular Mass:
221.18 g/mol
Names and Synonyms:
N-Methylanilinium Trifluoroacetate
Benzenamine, N-methyl-, 2,2,2-trifluoroacetate (1:1)
Acetic acid, trifluoro-, compd. with N-methylaniline (1:1)
Benzenamine, N-methyl-, trifluoroacetate
Aniline, N-methyl-, trifluoroacetate
Acetic acid, trifluoro-, compd. with N-methylbenzenamine (1:1)
N-Methylanilinium trifluoroacetate
Identifiers:
SMILES:
CNc1ccccc1.O=C(O)C(F)(F)F
InChI:
InChI=1S/C7H9N.C2HF3O2/c1-8-7-5-3-2-4-6-7;3-2(4,5)1(6)7/h2-6,8H,1H3;(H,6,7)
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 | 221.18 g/mol | CAS Common Chemistry |
| 221.17799999999994 g/mol | RDKit | |
| 221.06636322 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C(F)(F)F.C=1C=CC(=CC1)NC | CAS Common Chemistry |
| InChI | InChI=1S/C7H9N.C2HF3O2/c1-8-7-5-3-2-4-6-7;3-2(4,5)1(6)7/h2-6,8H,1H3;(H,6,7) | CAS Common Chemistry |
| InChI Key | InChIKey=TXXJGCVOHDSYBC-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | N-Methylanilinium trifluoroacetate | CAS Common Chemistry |
| Heavy Atom Count | 15 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 49.33 Ų | RDKit |
| LogP | 2.3616 | RDKit |
| Molar Refractivity | 49.67950000000001 | RDKit |
