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4-Chloro-2-Fluorobenzoyl Chloride
CAS: 394-39-8 | C7H3Cl2FO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
394-39-8
Molecular Formula:
C7H3Cl2FO
Molecular Mass:
193.00 g/mol
Names and Synonyms:
4-Chloro-2-Fluorobenzoyl Chloride
Benzoyl chloride, 4-chloro-2-fluoro-
4-Chloro-2-fluorobenzoyl chloride
2-Fluoro-4-chlorobenzoyl chloride
Identifiers:
SMILES:
O=C(Cl)c1ccc(Cl)cc1F
InChI:
InChI=1S/C7H3Cl2FO/c8-4-1-2-5(7(9)11)6(10)3-4/h1-3H
Key Properties
Boiling Point
105-106 °C @ Press: 14 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 |
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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 | 193.00 g/mol | CAS Common Chemistry |
| 193.004 g/mol | RDKit | |
| 191.954498296 g/mol | RDKit | |
| Boiling Point | 105-106 °C @ Press: 14 Torr | CAS Common Chemistry |
| Canonical SMILES | O=C(Cl)C1=CC=C(Cl)C=C1F | CAS Common Chemistry |
| InChI | InChI=1S/C7H3Cl2FO/c8-4-1-2-5(7(9)11)6(10)3-4/h1-3H | CAS Common Chemistry |
| InChI Key | InChIKey=PWHFJLCMUCFYRQ-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 4-Chloro-2-fluorobenzoyl chloride | CAS Common Chemistry |
| Heavy Atom Count | 11 | 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 | 2.8581000000000003 | RDKit |
| Molar Refractivity | 41.593500000000006 | RDKit |
