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Molecule
Bromoacetic Anhydride
CAS: 13094-51-4 · C4H4Br2O3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 13094-51-4
- Molecular Formula
- C4H4Br2O3
- Molecular Mass
- 259.88 g/mol
Identifiers
CAS Registry Number
13094-51-4
SMILES
O=C(CBr)OC(=O)CBr
InChI Key
FUKOTTQGWQVMQB-UHFFFAOYSA-N
InChI
InChI=1S/C4H4Br2O3/c5-1-3(7)9-4(8)2-6/h1-2H2
Names and Synonyms
- Bromoacetic Anhydride Common Name
- Acetic acid, 2-bromo-, 1,1′-anhydride Synonym
- Acetic acid, bromo-, anhydride Synonym
- Bromoacetic anhydride Synonym
- 2-Bromoacetyl 2-bromoacetate Synonym
- 2-Bromoacetic anhydride Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 259.88 g/mol | CAS Common Chemistry |
| 259.881 g/mol | RDKit | |
| 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 |
| 43.37 Ų | RDKit | |
| LogP | 0.8460000000000001 | RDKit |
| 0.846 | RDKit | |
| Molar Refractivity | 38.687000000000005 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5 | RDKit |
| Exact Mass | 257.85271818800004 g/mol | RDKit |
| Boiling Point | 130-138 °C @ 12.3 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
7
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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
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 = 259.88 g/mol. Edit any field — others recompute live.
