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Molecule
4-Chloro-2-Fluorobenzoyl Chloride
CAS: 394-39-8 · C7H3Cl2FO
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 394-39-8
- Molecular Formula
- C7H3Cl2FO
- Molecular Mass
- 193.00 g/mol
Identifiers
CAS Registry Number
394-39-8
SMILES
O=C(Cl)c1ccc(Cl)cc1F
InChI Key
PWHFJLCMUCFYRQ-UHFFFAOYSA-N
InChI
InChI=1S/C7H3Cl2FO/c8-4-1-2-5(7(9)11)6(10)3-4/h1-3H
Names and Synonyms
- 4-Chloro-2-Fluorobenzoyl Chloride Synonym
- Benzoyl chloride, 4-chloro-2-fluoro- Synonym
- 4-Chloro-2-fluorobenzoyl chloride Synonym
- 2-Fluoro-4-chlorobenzoyl 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=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 |
| 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 | 105-106 °C @ 14 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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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.
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.
