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3-(Acetyloxy)-2-Methylbenzoyl Chloride
CAS: 167678-46-8 | C10H9ClO3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
167678-46-8
Molecular Formula:
C10H9ClO3
Molecular Mass:
212.63 g/mol
Names and Synonyms:
3-(Acetyloxy)-2-Methylbenzoyl Chloride
Benzoyl chloride, 3-(acetyloxy)-2-methyl-
3-(Acetyloxy)-2-methylbenzoyl chloride
3-Acetoxy-2-methylbenzoyl chloride
3-(Chlorocarbonyl)-2-methylphenyl acetate
Acetic acid 3-chlorocarbonyl-2-methylphenyl ester
(3-Carbonochloridoyl-2-methylphenyl) acetate
Identifiers:
SMILES:
CC(=O)Oc1cccc(C(=O)Cl)c1C
InChI:
InChI=1S/C10H9ClO3/c1-6-8(10(11)13)4-3-5-9(6)14-7(2)12/h3-5H,1-2H3
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 | 212.63 g/mol | CAS Common Chemistry |
| 212.63199999999998 g/mol | RDKit | |
| 212.024021828 g/mol | RDKit | |
| Canonical SMILES | O=C(Cl)C=1C=CC=C(OC(=O)C)C1C | CAS Common Chemistry |
| InChI | InChI=1S/C10H9ClO3/c1-6-8(10(11)13)4-3-5-9(6)14-7(2)12/h3-5H,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=COLDUSGLGQXXEJ-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 3-(Acetyloxy)-2-methylbenzoyl chloride | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 43.370000000000005 Ų | RDKit |
| LogP | 2.2993200000000007 | RDKit |
| Molar Refractivity | 52.67150000000002 | RDKit |
