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Molecule
Bromoacetic Acid
CAS: 79-08-3 · C2H3BrO2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 79-08-3
- Molecular Formula
- C2H3BrO2
- Molecular Mass
- 138.95 g/mol
Identifiers
CAS Registry Number
79-08-3
SMILES
O=C(O)CBr
InChI Key
KDPAWGWELVVRCH-UHFFFAOYSA-N
InChI
InChI=1S/C2H3BrO2/c3-1-2(4)5/h1H2,(H,4,5)
Names and Synonyms
- Bromoacetic Acid Common Name
- Acetic acid, 2-bromo- Synonym
- Acetic acid, bromo- Synonym
- 2-Bromoacetic acid Synonym
- Bromoacetic acid Synonym
- Bromoethanoic acid Synonym
- Monobromoacetic acid Synonym
- Bromoacetate ion Synonym
- To NTu Synonym
- α-Bromoacetic acid Synonym
- Carboxymethyl bromide Synonym
- NSC 141 Synonym
- 2-Bromoethanoic acid Synonym
- MBAA Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 138.95 g/mol | CAS Common Chemistry |
| 138.948 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 |
| 0.4659 | RDKit | |
| Molar Refractivity | 21.429799999999997 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5 | RDKit |
| Exact Mass | 137.931641436 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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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 = 138.95 g/mol. Edit any field — others recompute live.
