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Pentafluorobenzoyl Chloride
CAS: 2251-50-5 | C7ClF5O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
2251-50-5
Molecular Formula:
C7ClF5O
Molecular Mass:
230.52 g/mol
Names and Synonyms:
Pentafluorobenzoyl Chloride
Benzoyl chloride, 2,3,4,5,6-pentafluoro-
Benzoyl chloride, pentafluoro-
2,3,4,5,6-Pentafluorobenzoyl chloride
Pentafluorobenzoyl chloride
Perfluorobenzoyl chloride
2,3,4,5,6-Pentafluorobenzoic acid chloride
NSC 97002
Identifiers:
SMILES:
O=C(Cl)c1c(F)c(F)c(F)c(F)c1F
InChI:
InChI=1S/C7ClF5O/c8-7(14)1-2(9)4(11)6(13)5(12)3(1)10
Key Properties
Boiling Point
158.5 °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 | 230.52 g/mol | CAS Common Chemistry |
| 230.51899999999995 g/mol | RDKit | |
| 229.9557834 g/mol | RDKit | |
| Boiling Point | 158.5 °C | CAS Common Chemistry |
| Canonical SMILES | O=C(Cl)C=1C(F)=C(F)C(F)=C(F)C1F | CAS Common Chemistry |
| InChI | InChI=1S/C7ClF5O/c8-7(14)1-2(9)4(11)6(13)5(12)3(1)10 | CAS Common Chemistry |
| InChI Key | InChIKey=MYHOHFDYWMPGJY-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Pentafluorobenzoyl chloride | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 17.07 Ų | RDKit |
| LogP | 2.7611 | RDKit |
| Molar Refractivity | 36.4155 | RDKit |
