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Molecule
Acetic Acid, Bromo-, Sodium Salt
CAS: 1068-52-6 · C2H3BrNaO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 1068-52-6
- Molecular Formula
- C2H3BrNaO2
- Molecular Mass
- 161.94 g/mol
Identifiers
CAS Registry Number
1068-52-6
SMILES
O=C(O)CBr.[Na]
InChI Key
QKRAOTCLMXZGQF-UHFFFAOYSA-N
InChI
InChI=1S/C2H3BrO2.Na/c3-1-2(4)5;/h1H2,(H,4,5);
Names and Synonyms
- Acetic Acid, Bromo-, Sodium Salt Systematic Name
- Acetic acid, bromo-, sodium salt Synonym
- Sodium bromoacetate Synonym
- Sodium monobromoacetate Synonym
- Bromoacetic acid sodium salt Synonym
- Sodium 2-bromoacetate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 161.94 g/mol | CAS Common Chemistry |
| 161.93800000000002 g/mol | RDKit | |
| 161.938 g/mol | RDKit | |
| 162.946 g/mol | chempirical lib | |
| Canonical SMILES | [Na].O=C(O)CBr | CAS Common Chemistry |
| InChI | InChI=1S/C2H3BrO2.Na/c3-1-2(4)5;/h1H2,(H,4,5); | CAS Common Chemistry |
| InChI Key | InChIKey=QKRAOTCLMXZGQF-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Acetic acid, bromo-, sodium salt | CAS Common Chemistry |
| Heavy Atom Count | 6 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 37.3 Ų | RDKit |
| LogP | 0.08510000000000001 | RDKit |
| 0.0851 | RDKit | |
| Molar Refractivity | 27.183799999999998 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5 | RDKit |
| Exact Mass | 160.921410716 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
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100
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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.
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MW = 161.94 g/mol. Edit any field — others recompute live.
