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2,4,5-Trifluorobenzamide
CAS: 98349-23-6 | C7H4F3NO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
98349-23-6
Molecular Formula:
C7H4F3NO
Molecular Mass:
175.11 g/mol
Names and Synonyms:
2,4,5-Trifluorobenzamide
Benzamide, 2,4,5-trifluoro-
2,4,5-Trifluorobenzamide
Identifiers:
SMILES:
N=C(O)c1cc(F)c(F)cc1F
InChI:
InChI=1S/C7H4F3NO/c8-4-2-6(10)5(9)1-3(4)7(11)12/h1-2H,(H2,11,12)
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 | 175.11 g/mol | CAS Common Chemistry |
| 175.10899999999998 g/mol | RDKit | |
| 175.024498408 g/mol | RDKit | |
| Canonical SMILES | O=C(N)C1=CC(F)=C(F)C=C1F | CAS Common Chemistry |
| InChI | InChI=1S/C7H4F3NO/c8-4-2-6(10)5(9)1-3(4)7(11)12/h1-2H,(H2,11,12) | CAS Common Chemistry |
| InChI Key | InChIKey=YQRPJVUZSKXCJN-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2,4,5-Trifluorobenzamide | CAS Common Chemistry |
| Heavy Atom Count | 12 | 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 | 1.98727 | RDKit |
| Molar Refractivity | 35.77350000000001 | RDKit |
