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Molecule
Bromochloroacetic Acid
CAS: 5589-96-8 · C2H2BrClO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 5589-96-8
- Molecular Formula
- C2H2BrClO2
- Molecular Mass
- 173.39 g/mol
Identifiers
CAS Registry Number
5589-96-8
SMILES
O=C(O)C(Cl)Br
InChI Key
GEHJBWKLJVFKPS-UHFFFAOYSA-N
InChI
InChI=1S/C2H2BrClO2/c3-1(4)2(5)6/h1H,(H,5,6)
Names and Synonyms
- Bromochloroacetic Acid Synonym
- Acetic acid, 2-bromo-2-chloro- Synonym
- Acetic acid, bromochloro- Synonym
- 2-Bromo-2-chloroacetic acid Synonym
- Bromochloroacetic acid Synonym
- Chlorobromoacetic acid Synonym
- BCAA Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 173.39 g/mol | CAS Common Chemistry |
| 173.393 g/mol | RDKit | |
| Boiling Point | 215 °C | CAS Common Chemistry |
| Canonical SMILES | O=C(O)C(Cl)Br | CAS Common Chemistry |
| InChI | InChI=1S/C2H2BrClO2/c3-1(4)2(5)6/h1H,(H,5,6) | CAS Common Chemistry |
| InChI Key | InChIKey=GEHJBWKLJVFKPS-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 31.5 °C | CAS Common Chemistry |
| Name | Bromochloroacetic acid | 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 | 1.0308 | RDKit |
| Molar Refractivity | 26.203799999999998 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5 | RDKit |
| Exact Mass | 171.892669084 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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8
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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
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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 = 173.39 g/mol. Edit any field — others recompute live.
