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Molecule
2,5-Dichlorobenzoyl Chloride
CAS: 2905-61-5 · C7H3Cl3O
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 2905-61-5
- Molecular Formula
- C7H3Cl3O
- Molecular Mass
- 209.46 g/mol
Identifiers
CAS Registry Number
2905-61-5
SMILES
O=C(Cl)c1cc(Cl)ccc1Cl
InChI Key
RSINFFVFOTUDEC-UHFFFAOYSA-N
InChI
InChI=1S/C7H3Cl3O/c8-4-1-2-6(9)5(3-4)7(10)11/h1-3H
Names and Synonyms
- 2,5-Dichlorobenzoyl Chloride Systematic Name
- Benzoyl chloride, 2,5-dichloro- Synonym
- 2,5-Dichlorobenzoyl chloride Synonym
- NSC 41887 Synonym
- 2,5-Dichlorobenzoic acid chloride Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 209.46 g/mol | CAS Common Chemistry |
| 209.459 g/mol | RDKit | |
| 209.45 g/mol | chempirical lib | |
| Canonical SMILES | O=C(Cl)C1=CC(Cl)=CC=C1Cl | CAS Common Chemistry |
| InChI | InChI=1S/C7H3Cl3O/c8-4-1-2-6(9)5(3-4)7(10)11/h1-3H | CAS Common Chemistry |
| InChI Key | InChIKey=RSINFFVFOTUDEC-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2,5-Dichlorobenzoyl 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 | 3.3724000000000007 | RDKit |
| 3.3724 | RDKit | |
| Molar Refractivity | 46.64550000000001 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 207.924947756 g/mol | RDKit |
| Boiling Point | 126-130 °C @ 14 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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120
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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 = 209.46 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H3Cl3O.
