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Molecule
Acetylsalicyloyl Chloride
CAS: 5538-51-2 · C9H7ClO3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 5538-51-2
- Molecular Formula
- C9H7ClO3
- Molecular Mass
- 198.61 g/mol
Identifiers
CAS Registry Number
5538-51-2
SMILES
CC(=O)Oc1ccccc1C(=O)Cl
InChI Key
DSGKWFGEUBCEIE-UHFFFAOYSA-N
InChI
InChI=1S/C9H7ClO3/c1-6(11)13-8-5-3-2-4-7(8)9(10)12/h2-5H,1H3
Names and Synonyms
- Acetylsalicyloyl Chloride Common Name
- Benzoyl chloride, 2-(acetyloxy)- Synonym
- Salicyloyl chloride, acetate Synonym
- 2-(Acetyloxy)benzoyl chloride Synonym
- Acetylsalicyloyl chloride Synonym
- Aspiryl chloride Synonym
- Acetylsalicylic acid chloride Synonym
- o-Acetoxybenzoyl chloride Synonym
- 2-Acetoxybenzoyl chloride Synonym
- O-Acetylsalicyloyl chloride Synonym
- Acetylsalicyl chloride Synonym
- O-Acetylsalicylic acid chloride Synonym
- 2-Acetylsalicyloyl chloride Synonym
- o-(Acetyloxy)benzoyl chloride Synonym
- NSC 97216 Synonym
- 2-(Chlorocarbonyl)phenyl acetate Synonym
- Acetic acid 2-chlorocarbonylphenyl ester Synonym
- Acetoxybenzoic acid chloride Synonym
- Aspirin acyl chloride Synonym
- Aspirinyl chloride Synonym
- 2-(Carbonochloridoyl)phenyl acetate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 198.61 g/mol | CAS Common Chemistry |
| 198.60499999999996 g/mol | RDKit | |
| 198.605 g/mol | RDKit | |
| 198.602 g/mol | chempirical lib | |
| Canonical SMILES | O=C(Cl)C=1C=CC=CC1OC(=O)C | CAS Common Chemistry |
| InChI | InChI=1S/C9H7ClO3/c1-6(11)13-8-5-3-2-4-7(8)9(10)12/h2-5H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=DSGKWFGEUBCEIE-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 43 °C | CAS Common Chemistry |
| Name | Acetylsalicyloyl chloride | CAS Common Chemistry |
| Heavy Atom Count | 13 | 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 | 1.9909000000000001 | RDKit |
| 1.9909 | RDKit | |
| Molar Refractivity | 47.93450000000002 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1111 | RDKit |
| 0.11 | chempirical lib | |
| Exact Mass | 198.008371764 g/mol | RDKit |
| Boiling Point | 135 °C @ 12 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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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
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MW = 198.61 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C9H7ClO3.
