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Molecule
2,4-Dichloro-5-Fluorobenzoyl Chloride
CAS: 86393-34-2 · C7H2Cl3FO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 86393-34-2
- Molecular Formula
- C7H2Cl3FO
- Molecular Mass
- 227.45 g/mol
Identifiers
CAS Registry Number
86393-34-2
SMILES
O=C(Cl)c1cc(F)c(Cl)cc1Cl
InChI Key
RPZXUSJCSDQNTE-UHFFFAOYSA-N
InChI
InChI=1S/C7H2Cl3FO/c8-4-2-5(9)6(11)1-3(4)7(10)12/h1-2H
Names and Synonyms
- 2,4-Dichloro-5-Fluorobenzoyl Chloride Systematic Name
- Benzoyl chloride, 2,4-dichloro-5-fluoro- Synonym
- 2,4-Dichloro-5-fluorobenzoyl chloride Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 227.45 g/mol | CAS Common Chemistry |
| 227.449 g/mol | RDKit | |
| 227.44 g/mol | chempirical lib | |
| Canonical SMILES | O=C(Cl)C1=CC(F)=C(Cl)C=C1Cl | CAS Common Chemistry |
| InChI | InChI=1S/C7H2Cl3FO/c8-4-2-5(9)6(11)1-3(4)7(10)12/h1-2H | CAS Common Chemistry |
| InChI Key | InChIKey=RPZXUSJCSDQNTE-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2,4-Dichloro-5-fluorobenzoyl 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 | 3.5115000000000007 | RDKit |
| 3.5115 | RDKit | |
| Molar Refractivity | 46.60350000000001 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 225.915525944 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
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.
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MW = 227.45 g/mol. Edit any field — others recompute live.
