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2,3-Dibromobutanoic Acid
CAS: 600-30-6 | C4H6Br2O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
600-30-6
Molecular Formula:
C4H6Br2O2
Molecular Mass:
245.90 g/mol
Names and Synonyms:
2,3-Dibromobutanoic Acid
Butanoic acid, 2,3-dibromo-
Butyric acid, 2,3-dibromo-
2,3-Dibromobutanoic acid
2,3-Dibromobutyric acid
α,β-Dibromobutanoic acid
NSC 6207
Identifiers:
SMILES:
CC(Br)C(Br)C(=O)O
InChI:
InChI=1S/C4H6Br2O2/c1-2(5)3(6)4(7)8/h2-3H,1H3,(H,7,8)
Key Properties
Melting Point
87 °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 | 245.90 g/mol | CAS Common Chemistry |
| 245.89799999999997 g/mol | RDKit | |
| 243.873453632 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C(Br)C(Br)C | CAS Common Chemistry |
| InChI | InChI=1S/C4H6Br2O2/c1-2(5)3(6)4(7)8/h2-3H,1H3,(H,7,8) | CAS Common Chemistry |
| InChI Key | InChIKey=HESQKTULJLBDRF-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 87 °C | CAS Common Chemistry |
| Name | 2,3-Dibromobutanoic acid | CAS Common Chemistry |
| Heavy Atom Count | 8 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 37.3 Ų | RDKit |
| LogP | 1.6179000000000001 | RDKit |
| Molar Refractivity | 38.73980000000001 | RDKit |
