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4-(Trifluoromethyl)Benzamide
CAS: 1891-90-3 | C8H6F3NO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1891-90-3
Molecular Formula:
C8H6F3NO
Molecular Mass:
189.14 g/mol
Names and Synonyms:
4-(Trifluoromethyl)Benzamide
Benzamide, 4-(trifluoromethyl)-
p-Toluamide, α,α,α-trifluoro-
4-(Trifluoromethyl)benzamide
4-Trifluoromethylbenzamide
p-(Trifluoromethyl)benzamide
NSC 160490
Identifiers:
SMILES:
NC(=O)c1ccc(C(F)(F)F)cc1
InChI:
InChI=1S/C8H6F3NO/c9-8(10,11)6-3-1-5(2-4-6)7(12)13/h1-4H,(H2,12,13)
Key Properties
Melting Point
185 °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 |
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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 |
| 189.13599999999997 g/mol | RDKit | |
| 189.040148472 g/mol | RDKit | |
| Canonical SMILES | O=C(N)C1=CC=C(C=C1)C(F)(F)F | CAS Common Chemistry |
| InChI | InChI=1S/C8H6F3NO/c9-8(10,11)6-3-1-5(2-4-6)7(12)13/h1-4H,(H2,12,13) | CAS Common Chemistry |
| InChI Key | InChIKey=WEJHBEDHLLBJFW-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 185 °C | CAS Common Chemistry |
| Name | 4-(Trifluoromethyl)benzamide | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 43.09 Ų | RDKit |
| LogP | 1.8043 | RDKit |
| Molar Refractivity | 39.96190000000001 | RDKit |
