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Molecule
5-Chloro-2-Fluorobenzoyl Chloride
CAS: 394-29-6 · C7H3Cl2FO
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 394-29-6
- Molecular Formula
- C7H3Cl2FO
- Molecular Mass
- 193.00 g/mol
Identifiers
CAS Registry Number
394-29-6
SMILES
O=C(Cl)c1cc(Cl)ccc1F
InChI Key
VWGAATKTEAKOCO-UHFFFAOYSA-N
InChI
InChI=1S/C7H3Cl2FO/c8-4-1-2-6(10)5(3-4)7(9)11/h1-3H
Names and Synonyms
- 5-Chloro-2-Fluorobenzoyl Chloride Synonym
- Benzoyl chloride, 5-chloro-2-fluoro- Synonym
- 5-Chloro-2-fluorobenzoyl chloride Synonym
- 3-Chloro-6-fluorobenzoyl chloride Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 193.00 g/mol | CAS Common Chemistry |
| 193.004 g/mol | RDKit | |
| 192.998 g/mol | chempirical lib | |
| Canonical SMILES | O=C(Cl)C1=CC(Cl)=CC=C1F | CAS Common Chemistry |
| InChI | InChI=1S/C7H3Cl2FO/c8-4-1-2-6(10)5(3-4)7(9)11/h1-3H | CAS Common Chemistry |
| InChI Key | InChIKey=VWGAATKTEAKOCO-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 5-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 |
| 2.8581 | RDKit | |
| Molar Refractivity | 41.593500000000006 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 191.954498296 g/mol | RDKit |
| Boiling Point | 103-104 °C @ 15 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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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 = 193.00 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H3Cl2FO.
