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Molecule
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
Identifiers
CAS Registry Number
541-88-8
SMILES
O=C(CCl)OC(=O)CCl
InChI Key
PNVPNXKRAUBJGW-UHFFFAOYSA-N
InChI
InChI=1S/C4H4Cl2O3/c5-1-3(7)9-4(8)2-6/h1-2H2
Names and Synonyms
- Chloroacetic Anhydride Common Name
- Acetic acid, 2-chloro-, 1,1′-anhydride Synonym
- Acetic acid, chloro-, anhydride Synonym
- Chloroacetic acid anhydride Synonym
- Chloroacetic anhydride Synonym
- Chloracetic anhydride Synonym
- Chloroacetyl anhydride Synonym
- 2-Chloroacetic anhydride Synonym
- α,α′-Dichloroacetic anhydride Synonym
- NSC 71207 Synonym
- Bis(chloroacetic acid) anhydride Synonym
- 2-Chloroacetyl 2-chloroacetate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 170.98 g/mol | CAS Common Chemistry |
| 170.97899999999998 g/mol | RDKit | |
| 170.979 g/mol | RDKit | |
| 170.973 g/mol | chempirical lib | |
| Density | 1.55 g/cm³ | CAS Common Chemistry |
| 1.5494 g/cm3 @ 20 °C | 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 |
| 43.37 Ų | RDKit | |
| LogP | 0.5338 | RDKit |
| Molar Refractivity | 32.538999999999994 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5 | RDKit |
| Exact Mass | 169.953749348 g/mol | RDKit |
| Boiling Point | 203 °C @ 760 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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8
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5
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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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 = 170.98 g/mol; density = 1.550 g/mL. Edit any field — others recompute live.
