Back to Search
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 Mass:
138.95 g/mol
Names and Synonyms:
Bromoacetic Acid
Acetic acid, 2-bromo-
Acetic acid, bromo-
2-Bromoacetic acid
Bromoacetic acid
Bromoethanoic acid
Monobromoacetic acid
Bromoacetate ion
To NTu
α-Bromoacetic acid
Carboxymethyl bromide
NSC 141
2-Bromoethanoic acid
MBAA
Identifiers:
SMILES:
O=C(O)CBr
InChI:
InChI=1S/C2H3BrO2/c3-1-2(4)5/h1H2,(H,4,5)
Key Properties
Boiling Point
208 °C
CAS Common Chemistry
Melting Point
50 °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 | 138.95 g/mol | CAS Common Chemistry |
| 138.948 g/mol | RDKit | |
| 137.931641436 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Bromoacetic_acid | CAS Common Chemistry |
| Boiling Point | 208 °C | CAS Common Chemistry |
| Canonical SMILES | O=C(O)CBr | CAS Common Chemistry |
| InChI | InChI=1S/C2H3BrO2/c3-1-2(4)5/h1H2,(H,4,5) | CAS Common Chemistry |
| InChI Key | InChIKey=KDPAWGWELVVRCH-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 50 °C | CAS Common Chemistry |
| Name | Bromoacetic acid | CAS Common Chemistry |
| Heavy Atom Count | 5 | 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 | 0.46590000000000004 | RDKit |
| Molar Refractivity | 21.429799999999997 | RDKit |
