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Molecule
2,3,4,5,6-Pentafluorobenzamide
CAS: 652-31-3 · C7H2F5NO
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 652-31-3
- Molecular Formula
- C7H2F5NO
- Molecular Mass
- 211.09 g/mol
Identifiers
CAS Registry Number
652-31-3
SMILES
N=C(O)c1c(F)c(F)c(F)c(F)c1F
InChI Key
WPWWHXPRJFDTTJ-UHFFFAOYSA-N
InChI
InChI=1S/C7H2F5NO/c8-2-1(7(13)14)3(9)5(11)6(12)4(2)10/h(H2,13,14)
Names and Synonyms
- 2,3,4,5,6-Pentafluorobenzamide Synonym
- Benzamide, 2,3,4,5,6-pentafluoro- Synonym
- 2,3,4,5,6-Pentafluorobenzamide Synonym
- Pentafluorobenzamide Synonym
- NSC 96889 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 211.09 g/mol | CAS Common Chemistry |
| 211.08899999999997 g/mol | RDKit | |
| 211.089 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 |
| 2.2655 | RDKit | |
| 2.16 | chempirical lib | |
| Molar Refractivity | 35.6895 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 211.005654784 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
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MW = 211.09 g/mol. Edit any field — others recompute live.
