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Bromoacetic Anhydride
CAS: 13094-51-4 | C4H4Br2O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
13094-51-4
Molecular Formula:
C4H4Br2O3
Molecular Mass:
259.88 g/mol
Names and Synonyms:
Bromoacetic Anhydride
Acetic acid, 2-bromo-, 1,1′-anhydride
Acetic acid, bromo-, anhydride
Bromoacetic anhydride
2-Bromoacetyl 2-bromoacetate
2-Bromoacetic anhydride
Identifiers:
SMILES:
O=C(CBr)OC(=O)CBr
InChI:
InChI=1S/C4H4Br2O3/c5-1-3(7)9-4(8)2-6/h1-2H2
Key Properties
Boiling Point
130-138 °C @ Press: 12.3 Torr
CAS Common Chemistry
Melting Point
41-42 °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 | 259.88 g/mol | CAS Common Chemistry |
| 259.881 g/mol | RDKit | |
| 257.85271818800004 g/mol | RDKit | |
| Boiling Point | 130-138 °C @ Press: 12.3 Torr | CAS Common Chemistry |
| Canonical SMILES | O=C(OC(=O)CBr)CBr | CAS Common Chemistry |
| InChI | InChI=1S/C4H4Br2O3/c5-1-3(7)9-4(8)2-6/h1-2H2 | CAS Common Chemistry |
| InChI Key | InChIKey=FUKOTTQGWQVMQB-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 41-42 °C | CAS Common Chemistry |
| Name | Bromoacetic 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 | 0.8460000000000001 | RDKit |
| Molar Refractivity | 38.687000000000005 | RDKit |
