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2,4,6-Trimethylbenzoyl Chloride
CAS: 938-18-1 | C10H11ClO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
938-18-1
Molecular Formula:
C10H11ClO
Molecular Mass:
182.65 g/mol
Names and Synonyms:
2,4,6-Trimethylbenzoyl Chloride
Benzoyl chloride, 2,4,6-trimethyl-
2,4,6-Trimethylbenzoyl chloride
Mesitoyl chloride
Mesitylcarbonyl chloride
2,4,6-Trimethylbenzoic acid chloride
NSC 97606
sym-Trimethylbenzoic acid chloride
Identifiers:
SMILES:
Cc1cc(C)c(C(=O)Cl)c(C)c1
InChI:
InChI=1S/C10H11ClO/c1-6-4-7(2)9(10(11)12)8(3)5-6/h4-5H,1-3H3
Key Properties
Boiling Point
125-126 °C @ Press: 30 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 | 182.65 g/mol | CAS Common Chemistry |
| 182.64999999999998 g/mol | RDKit | |
| 182.049842652 g/mol | RDKit | |
| Boiling Point | 125-126 °C @ Press: 30 Torr | CAS Common Chemistry |
| Canonical SMILES | O=C(Cl)C=1C(=CC(=CC1C)C)C | CAS Common Chemistry |
| InChI | InChI=1S/C10H11ClO/c1-6-4-7(2)9(10(11)12)8(3)5-6/h4-5H,1-3H3 | CAS Common Chemistry |
| InChI Key | InChIKey=UKRQMDIFLKHCRO-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2,4,6-Trimethylbenzoyl 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 | 2.9908600000000014 | RDKit |
| Molar Refractivity | 50.83650000000002 | RDKit |
