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Molecule
2,4-Difluorobenzoyl Chloride
CAS: 72482-64-5 · C7H3ClF2O
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 72482-64-5
- Molecular Formula
- C7H3ClF2O
- Molecular Mass
- 176.55 g/mol
Identifiers
CAS Registry Number
72482-64-5
SMILES
O=C(Cl)c1ccc(F)cc1F
InChI Key
JSWRVDNTKPAJLB-UHFFFAOYSA-N
InChI
InChI=1S/C7H3ClF2O/c8-7(11)5-2-1-4(9)3-6(5)10/h1-3H
Names and Synonyms
- 2,4-Difluorobenzoyl Chloride Synonym
- Benzoyl chloride, 2,4-difluoro- Synonym
- 2,4-Difluorobenzoyl chloride Synonym
- 2,4-Difluorobenzoyl chloride acid chloride Synonym
- 2,4-Difluorobenzoic acid chloride Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 176.55 g/mol | CAS Common Chemistry |
| 176.54899999999998 g/mol | RDKit | |
| 176.549 g/mol | RDKit | |
| 176.546 g/mol | chempirical lib | |
| Canonical SMILES | O=C(Cl)C1=CC=C(F)C=C1F | CAS Common Chemistry |
| InChI | InChI=1S/C7H3ClF2O/c8-7(11)5-2-1-4(9)3-6(5)10/h1-3H | CAS Common Chemistry |
| InChI Key | InChIKey=JSWRVDNTKPAJLB-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 70-71 °C | CAS Common Chemistry |
| Name | 2,4-Difluorobenzoyl 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 | 2.3438000000000008 | RDKit |
| 2.3438 | RDKit | |
| 2.21 | chempirical lib | |
| Molar Refractivity | 36.541500000000006 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 175.984048836 g/mol | RDKit |
| Boiling Point | 68-70 °C @ 19 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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5
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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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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.
External Resources
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MW = 176.55 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H3ClF2O.
