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Molecule
4-Chloro-2,5-Difluorobenzoyl Chloride
CAS: 132794-08-2 · C7H2Cl2F2O
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 132794-08-2
- Molecular Formula
- C7H2Cl2F2O
- Molecular Mass
- 210.99 g/mol
Identifiers
CAS Registry Number
132794-08-2
SMILES
O=C(Cl)c1cc(F)c(Cl)cc1F
InChI Key
DFLRZGOHFNFBQS-UHFFFAOYSA-N
InChI
InChI=1S/C7H2Cl2F2O/c8-4-2-5(10)3(7(9)12)1-6(4)11/h1-2H
Names and Synonyms
- 4-Chloro-2,5-Difluorobenzoyl Chloride Synonym
- Benzoyl chloride, 4-chloro-2,5-difluoro- Synonym
- 4-Chloro-2,5-difluorobenzoyl chloride Synonym
- 2,5-Difluoro-4-chlorobenzoyl 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=C(F)C(Cl)=CC1F | CAS Common Chemistry |
| InChI | InChI=1S/C7H2Cl2F2O/c8-4-2-5(10)3(7(9)12)1-6(4)11/h1-2H | CAS Common Chemistry |
| InChI Key | InChIKey=DFLRZGOHFNFBQS-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 4-Chloro-2,5-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 | 2.9972000000000003 | 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
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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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.
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MW = 210.99 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H2Cl2F2O.
