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Bromosuccinic Acid
CAS: 923-06-8 | C4H5BrO4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
923-06-8
Molecular Formula:
C4H5BrO4
Molecular Mass:
196.98 g/mol
Names and Synonyms:
Bromosuccinic Acid
Butanedioic acid, 2-bromo-
Bromosuccinic acid
Monobromosuccinic acid
2-Bromosuccinic acid
Succinic acid, bromo-, (±)-
DL-Bromosuccinic acid
NSC 227872
Succinic acid, bromo-
Butanedioic acid, bromo-
2-Bromobutanedioic acid
Identifiers:
SMILES:
O=C(O)CC(Br)C(=O)O
InChI:
InChI=1S/C4H5BrO4/c5-2(4(8)9)1-3(6)7/h2H,1H2,(H,6,7)(H,8,9)
Key Properties
Melting Point
161 °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 | 196.98 g/mol | CAS Common Chemistry |
| 196.98399999999998 g/mol | RDKit | |
| 195.93712074 g/mol | RDKit | |
| Canonical SMILES | O=C(O)CC(Br)C(=O)O | CAS Common Chemistry |
| InChI | InChI=1S/C4H5BrO4/c5-2(4(8)9)1-3(6)7/h2H,1H2,(H,6,7)(H,8,9) | CAS Common Chemistry |
| InChI Key | InChIKey=QQWGVQWAEANRTK-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 161 °C | CAS Common Chemistry |
| Name | Bromosuccinic acid | CAS Common Chemistry |
| Heavy Atom Count | 9 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 74.6 Ų | RDKit |
| LogP | 0.30920000000000003 | RDKit |
| Molar Refractivity | 32.60359999999999 | RDKit |
