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Bromoacetic Acid
CAS: 79-08-3 | C2H3BrO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
79-08-3
Molecular Formula:
C2H3BrO2
Molecular Weight:
138.948 g/mol
Names and Synonyms:
Bromoacetic Acid
MBAA
2-Bromoethanoic acid
NSC 141
Carboxymethyl bromide
α-Bromoacetic acid
To NTu
Bromoacetate ion
Monobromoacetic acid
Bromoethanoic acid
Bromoacetic acid
2-Bromoacetic acid
Acetic acid, bromo-
Acetic acid, 2-bromo-
Identifiers:
SMILES:
O=C(O)CBr
InChI:
InChI=1S/C2H3BrO2/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
Physical Properties
| Property | Value | Source |
|---|---|---|
| molecular_mass | 138.95 g/mol | Legacy Database |
| wikipedia_url | https://en.wikipedia.org/wiki/Bromoacetic_acid None | Legacy Database |
| cas-boiling-point | 208 °C None | Legacy Database |
| cas-canonical-smile | O=C(O)CBr None | Legacy Database |
| cas-inchi | InChI=1S/C2H3BrO2/c3-1-2(4)5/h1H2,(H,4,5) None | Legacy Database |
| cas-inchi-key | InChIKey=KDPAWGWELVVRCH-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 50 °C None | Legacy Database |
| cas-name | Bromoacetic acid None | Legacy Database |
| wikipedia-name | Bromoacetic acid None | Legacy Database |
| LogP | 0.46590000000000004 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 138.948 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 137.931641436 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 5 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 1 count | RDKit |
| Hydrogen Bond Donors | 1 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 1 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 0 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 37.3 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 21.429799999999997 | RDKit |
