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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
Names and Synonyms:
Acetic Acid, Bromo-, Sodium Salt
Acetic acid, bromo-, sodium salt
Sodium bromoacetate
Sodium monobromoacetate
Bromoacetic acid sodium salt
Sodium 2-bromoacetate
Identifiers:
SMILES:
O=C(O)CBr.[Na]
InChI:
InChI=1S/C2H3BrO2.Na/c3-1-2(4)5;/h1H2,(H,4,5);
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 | 161.94 g/mol | CAS Common Chemistry |
| 161.93800000000002 g/mol | RDKit | |
| 160.921410716 g/mol | RDKit | |
| 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 |
| Molar Refractivity | 27.183799999999998 | RDKit |
