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3-(Trifluoromethyl)Benzamide
CAS: 1801-10-1 | C8H6F3NO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1801-10-1
Molecular Formula:
C8H6F3NO
Molecular Mass:
189.14 g/mol
Names and Synonyms:
3-(Trifluoromethyl)Benzamide
Benzamide, 3-(trifluoromethyl)-
m-Toluamide, α,α,α-trifluoro-
3-(Trifluoromethyl)benzamide
α,α,α-Trifluoro-m-toluamide
m-Trifluoromethylbenzamide
Identifiers:
SMILES:
N=C(O)c1cccc(C(F)(F)F)c1
InChI:
InChI=1S/C8H6F3NO/c9-8(10,11)6-3-1-2-5(4-6)7(12)13/h1-4H,(H2,12,13)
Key Properties
Melting Point
121.5-122.0 °C
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 | 189.14 g/mol | CAS Common Chemistry |
| 189.13599999999994 g/mol | RDKit | |
| 189.040148472 g/mol | RDKit | |
| Canonical SMILES | O=C(N)C1=CC=CC(=C1)C(F)(F)F | CAS Common Chemistry |
| InChI | InChI=1S/C8H6F3NO/c9-8(10,11)6-3-1-2-5(4-6)7(12)13/h1-4H,(H2,12,13) | CAS Common Chemistry |
| InChI Key | InChIKey=XBGXGCOLWCMVOI-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 121.5-122.0 °C | CAS Common Chemistry |
| Name | 3-(Trifluoromethyl)benzamide | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 44.08 Ų | RDKit |
| LogP | 2.5887700000000002 | RDKit |
| Molar Refractivity | 40.90150000000001 | RDKit |
