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2,3,4,5,6-Pentafluorobenzamide
CAS: 652-31-3 | C7H2F5NO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
652-31-3
Molecular Formula:
C7H2F5NO
Molecular Mass:
211.09 g/mol
Names and Synonyms:
2,3,4,5,6-Pentafluorobenzamide
Benzamide, 2,3,4,5,6-pentafluoro-
2,3,4,5,6-Pentafluorobenzamide
Pentafluorobenzamide
NSC 96889
Identifiers:
SMILES:
N=C(O)c1c(F)c(F)c(F)c(F)c1F
InChI:
InChI=1S/C7H2F5NO/c8-2-1(7(13)14)3(9)5(11)6(12)4(2)10/h(H2,13,14)
Key Properties
Melting Point
147 °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 | 211.09 g/mol | CAS Common Chemistry |
| 211.08899999999997 g/mol | RDKit | |
| 211.005654784 g/mol | RDKit | |
| Canonical SMILES | O=C(N)C=1C(F)=C(F)C(F)=C(F)C1F | CAS Common Chemistry |
| InChI | InChI=1S/C7H2F5NO/c8-2-1(7(13)14)3(9)5(11)6(12)4(2)10/h(H2,13,14) | CAS Common Chemistry |
| InChI Key | InChIKey=WPWWHXPRJFDTTJ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 147 °C | CAS Common Chemistry |
| Name | 2,3,4,5,6-Pentafluorobenzamide | CAS Common Chemistry |
| Heavy Atom Count | 14 | 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 | 2.26547 | RDKit |
| Molar Refractivity | 35.6895 | RDKit |
