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Chloroacetic Anhydride
CAS: 541-88-8 | C4H4Cl2O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
541-88-8
Molecular Formula:
C4H4Cl2O3
Molecular Mass:
170.98 g/mol
Names and Synonyms:
Chloroacetic Anhydride
Acetic acid, 2-chloro-, 1,1′-anhydride
Acetic acid, chloro-, anhydride
Chloroacetic acid anhydride
Chloroacetic anhydride
Chloracetic anhydride
Chloroacetyl anhydride
2-Chloroacetic anhydride
α,α′-Dichloroacetic anhydride
NSC 71207
Bis(chloroacetic acid) anhydride
2-Chloroacetyl 2-chloroacetate
Identifiers:
SMILES:
O=C(CCl)OC(=O)CCl
InChI:
InChI=1S/C4H4Cl2O3/c5-1-3(7)9-4(8)2-6/h1-2H2
Key Properties
Boiling Point
203 °C @ Press: 760 Torr
CAS Common Chemistry
Melting Point
46 °C
CAS Common Chemistry
Density
1.55 g/cm³
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 | 170.98 g/mol | CAS Common Chemistry |
| 170.97899999999998 g/mol | RDKit | |
| 169.953749348 g/mol | RDKit | |
| Density | 1.55 g/cm³ | CAS Common Chemistry |
| 1.5494 g/cm3 @ Temp: 20 °C | CAS Common Chemistry | |
| Boiling Point | 203 °C @ Press: 760 Torr | CAS Common Chemistry |
| Canonical SMILES | O=C(OC(=O)CCl)CCl | CAS Common Chemistry |
| InChI | InChI=1S/C4H4Cl2O3/c5-1-3(7)9-4(8)2-6/h1-2H2 | CAS Common Chemistry |
| InChI Key | InChIKey=PNVPNXKRAUBJGW-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 46 °C | CAS Common Chemistry |
| Name | Chloroacetic anhydride | CAS Common Chemistry |
| Heavy Atom Count | 9 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 43.370000000000005 Ų | RDKit |
| LogP | 0.5338 | RDKit |
| Molar Refractivity | 32.538999999999994 | RDKit |
