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Molecule
3,4-Dimethylbenzoyl Chloride
CAS: 21900-23-2 · C9H9ClO
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 21900-23-2
- Molecular Formula
- C9H9ClO
- Molecular Mass
- 168.62 g/mol
Identifiers
CAS Registry Number
21900-23-2
SMILES
Cc1ccc(C(=O)Cl)cc1C
InChI Key
RGAKSNQOIIYQRM-UHFFFAOYSA-N
InChI
InChI=1S/C9H9ClO/c1-6-3-4-8(9(10)11)5-7(6)2/h3-5H,1-2H3
Names and Synonyms
- 3,4-Dimethylbenzoyl Chloride Systematic Name
- Benzoyl chloride, 3,4-dimethyl- Synonym
- 3,4-Dimethylbenzoyl chloride Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 168.62 g/mol | CAS Common Chemistry |
| 168.623 g/mol | RDKit | |
| Boiling Point | 185 °C | CAS Common Chemistry |
| Canonical SMILES | O=C(Cl)C1=CC=C(C(=C1)C)C | CAS Common Chemistry |
| InChI | InChI=1S/C9H9ClO/c1-6-3-4-8(9(10)11)5-7(6)2/h3-5H,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=RGAKSNQOIIYQRM-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 3,4-Dimethylbenzoyl 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 | 2.6824400000000006 | RDKit |
| 2.6824 | RDKit | |
| 2.42 | chempirical lib | |
| Molar Refractivity | 46.09950000000002 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2222 | RDKit |
| 0.22 | chempirical lib | |
| Exact Mass | 168.034192588 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
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3
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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 = 168.62 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C9H9ClO.
