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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
Names and Synonyms:
Acetylsalicyloyl Chloride
Benzoyl chloride, 2-(acetyloxy)-
Salicyloyl chloride, acetate
2-(Acetyloxy)benzoyl chloride
Acetylsalicyloyl chloride
Aspiryl chloride
Acetylsalicylic acid chloride
o-Acetoxybenzoyl chloride
2-Acetoxybenzoyl chloride
O-Acetylsalicyloyl chloride
Acetylsalicyl chloride
O-Acetylsalicylic acid chloride
2-Acetylsalicyloyl chloride
o-(Acetyloxy)benzoyl chloride
NSC 97216
2-(Chlorocarbonyl)phenyl acetate
Acetic acid 2-chlorocarbonylphenyl ester
Acetoxybenzoic acid chloride
Aspirin acyl chloride
Aspirinyl chloride
2-(Carbonochloridoyl)phenyl acetate
Identifiers:
SMILES:
CC(=O)Oc1ccccc1C(=O)Cl
InChI:
InChI=1S/C9H7ClO3/c1-6(11)13-8-5-3-2-4-7(8)9(10)12/h2-5H,1H3
Key Properties
Boiling Point
135 °C @ Press: 12 Torr
CAS Common Chemistry
Melting Point
43 °C
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 | 198.61 g/mol | CAS Common Chemistry |
| 198.60499999999996 g/mol | RDKit | |
| 198.008371764 g/mol | RDKit | |
| Boiling Point | 135 °C @ Press: 12 Torr | CAS Common Chemistry |
| 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 |
| LogP | 1.9909000000000001 | RDKit |
| Molar Refractivity | 47.93450000000002 | RDKit |
