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Molecule
3-Chloro-2,6-Difluorobenzoyl Chloride
CAS: 261762-43-0 · C7H2Cl2F2O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 261762-43-0
- Molecular Formula
- C7H2Cl2F2O
- Molecular Mass
- 210.99 g/mol
Identifiers
CAS Registry Number
261762-43-0
SMILES
O=C(Cl)c1c(F)ccc(Cl)c1F
InChI Key
LUTDLSSUGZTZBP-UHFFFAOYSA-N
InChI
InChI=1S/C7H2Cl2F2O/c8-3-1-2-4(10)5(6(3)11)7(9)12/h1-2H
Names and Synonyms
- 3-Chloro-2,6-Difluorobenzoyl Chloride Synonym
- Benzoyl chloride, 3-chloro-2,6-difluoro- Synonym
- 3-Chloro-2,6-difluorobenzoyl chloride Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 210.99 g/mol | CAS Common Chemistry |
| 210.994 g/mol | RDKit | |
| 210.988 g/mol | chempirical lib | |
| Canonical SMILES | O=C(Cl)C=1C(F)=CC=C(Cl)C1F | CAS Common Chemistry |
| InChI | InChI=1S/C7H2Cl2F2O/c8-3-1-2-4(10)5(6(3)11)7(9)12/h1-2H | CAS Common Chemistry |
| InChI Key | InChIKey=LUTDLSSUGZTZBP-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 3-Chloro-2,6-difluorobenzoyl chloride | CAS Common Chemistry |
| Heavy Atom Count | 12 | 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 | 2.9971999999999994 | RDKit |
| 2.9972 | RDKit | |
| 2.78 | chempirical lib | |
| Molar Refractivity | 41.551500000000004 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 209.945076484 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
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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 |
|---|
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 = 210.99 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H2Cl2F2O.
