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3,5-Dimethylbenzoyl Chloride
CAS: 6613-44-1 | C9H9ClO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
6613-44-1
Molecular Formula:
C9H9ClO
Molecular Mass:
168.62 g/mol
Names and Synonyms:
3,5-Dimethylbenzoyl Chloride
Benzoyl chloride, 3,5-dimethyl-
3,5-Dimethylbenzoyl chloride
Identifiers:
SMILES:
Cc1cc(C)cc(C(=O)Cl)c1
InChI:
InChI=1S/C9H9ClO/c1-6-3-7(2)5-8(4-6)9(10)11/h3-5H,1-2H3
Key Properties
Boiling Point
111-112 °C @ Press: 11 Torr
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 168.62 g/mol | CAS Common Chemistry |
| 168.623 g/mol | RDKit | |
| 168.034192588 g/mol | RDKit | |
| Boiling Point | 111-112 °C @ Press: 11 Torr | CAS Common Chemistry |
| Canonical SMILES | O=C(Cl)C=1C=C(C=C(C1)C)C | CAS Common Chemistry |
| InChI | InChI=1S/C9H9ClO/c1-6-3-7(2)5-8(4-6)9(10)11/h3-5H,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=ZJIOBDJEKDUUCI-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 3,5-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 |
| Molar Refractivity | 46.09950000000002 | RDKit |
