Back to Search
Molecule
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
Identifiers
CAS Registry Number
938-18-1
SMILES
Cc1cc(C)c(C(=O)Cl)c(C)c1
InChI Key
UKRQMDIFLKHCRO-UHFFFAOYSA-N
InChI
InChI=1S/C10H11ClO/c1-6-4-7(2)9(10(11)12)8(3)5-6/h4-5H,1-3H3
Names and Synonyms
- 2,4,6-Trimethylbenzoyl Chloride Synonym
- Benzoyl chloride, 2,4,6-trimethyl- Synonym
- 2,4,6-Trimethylbenzoyl chloride Synonym
- Mesitoyl chloride Synonym
- Mesitylcarbonyl chloride Synonym
- 2,4,6-Trimethylbenzoic acid chloride Synonym
- NSC 97606 Synonym
- sym-Trimethylbenzoic acid chloride Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 182.65 g/mol | CAS Common Chemistry |
| 182.64999999999998 g/mol | RDKit | |
| 182.647 g/mol | chempirical lib | |
| 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 |
| 2.9909 | RDKit | |
| 2.81 | chempirical lib | |
| Molar Refractivity | 50.83650000000002 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3 | RDKit |
| Exact Mass | 182.049842652 g/mol | RDKit |
| Boiling Point | 125-126 °C @ 30 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
Convert
Quick conversion
MW = 182.65 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C10H11ClO.
