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Molecule
3-(Acetyloxy)-2-Methylbenzoyl Chloride
CAS: 167678-46-8 · C10H9ClO3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 167678-46-8
- Molecular Formula
- C10H9ClO3
- Molecular Mass
- 212.63 g/mol
Identifiers
CAS Registry Number
167678-46-8
SMILES
CC(=O)Oc1cccc(C(=O)Cl)c1C
InChI Key
COLDUSGLGQXXEJ-UHFFFAOYSA-N
InChI
InChI=1S/C10H9ClO3/c1-6-8(10(11)13)4-3-5-9(6)14-7(2)12/h3-5H,1-2H3
Names and Synonyms
- 3-(Acetyloxy)-2-Methylbenzoyl Chloride Systematic Name
- Benzoyl chloride, 3-(acetyloxy)-2-methyl- Synonym
- 3-(Acetyloxy)-2-methylbenzoyl chloride Synonym
- 3-Acetoxy-2-methylbenzoyl chloride Synonym
- 3-(Chlorocarbonyl)-2-methylphenyl acetate Synonym
- Acetic acid 3-chlorocarbonyl-2-methylphenyl ester Synonym
- (3-Carbonochloridoyl-2-methylphenyl) acetate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 212.63 g/mol | CAS Common Chemistry |
| 212.63199999999998 g/mol | RDKit | |
| 212.632 g/mol | RDKit | |
| 212.629 g/mol | chempirical lib | |
| 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 |
| 43.37 Ų | RDKit | |
| LogP | 2.2993200000000007 | RDKit |
| 2.2993 | RDKit | |
| Molar Refractivity | 52.67150000000002 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2 | RDKit |
| Exact Mass | 212.024021828 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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200 ppm
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| Shift (ppm) | DEPT | Assignment |
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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 = 212.63 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C10H9ClO3.
