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2,3,4,5-Tetrafluorobenzoyl Chloride
CAS: 94695-48-4 | C7HClF4O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
94695-48-4
Molecular Formula:
C7HClF4O
Molecular Mass:
212.53 g/mol
Names and Synonyms:
2,3,4,5-Tetrafluorobenzoyl Chloride
Benzoyl chloride, 2,3,4,5-tetrafluoro-
2,3,4,5-Tetrafluorobenzoyl chloride
2,3,4,5-Tetrafluorobenzoic acid chloride
Identifiers:
SMILES:
O=C(Cl)c1cc(F)c(F)c(F)c1F
InChI:
InChI=1S/C7HClF4O/c8-7(13)2-1-3(9)5(11)6(12)4(2)10/h1H
Key Properties
Boiling Point
65-70 °C @ Press: 15 Torr
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 | 212.53 g/mol | CAS Common Chemistry |
| 212.52899999999997 g/mol | RDKit | |
| 211.965205212 g/mol | RDKit | |
| Boiling Point | 65-70 °C @ Press: 15 Torr | CAS Common Chemistry |
| Canonical SMILES | O=C(Cl)C1=CC(F)=C(F)C(F)=C1F | CAS Common Chemistry |
| InChI | InChI=1S/C7HClF4O/c8-7(13)2-1-3(9)5(11)6(12)4(2)10/h1H | CAS Common Chemistry |
| InChI Key | InChIKey=XWCKIXLTBNGIHV-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2,3,4,5-Tetrafluorobenzoyl chloride | CAS Common Chemistry |
| Heavy Atom Count | 13 | 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 | 2.622 | RDKit |
| Molar Refractivity | 36.4575 | RDKit |
