Back to Search
Molecule
Bromosuccinic Acid
CAS: 584-98-5 · C4H5BrO4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 584-98-5
- Molecular Formula
- C4H5BrO4
- Molecular Mass
- 196.98 g/mol
Identifiers
CAS Registry Number
584-98-5
SMILES
O=C(O)CC(Br)C(=O)O
InChI Key
QQWGVQWAEANRTK-UHFFFAOYSA-N
InChI
InChI=1S/C4H5BrO4/c5-2(4(8)9)1-3(6)7/h2H,1H2,(H,6,7)(H,8,9)
Names and Synonyms
- Bromosuccinic Acid Common Name
- Butanedioic acid, 2-bromo- Synonym
- Succinic acid, bromo- Synonym
- Butanedioic acid, bromo- Synonym
- 2-Bromobutanedioic acid Synonym
- Bromosuccinic acid Synonym
- Monobromosuccinic acid Synonym
- 2-Bromosuccinic acid Synonym
- Succinic acid, bromo-, (±)- Synonym
- DL-Bromosuccinic acid Synonym
- NSC 227872 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 196.98 g/mol | CAS Common Chemistry |
| 196.98399999999998 g/mol | RDKit | |
| 196.984 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 |
| 0.3092 | RDKit | |
| Molar Refractivity | 32.60359999999999 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5 | RDKit |
| Exact Mass | 195.93712074 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
Convert
Quick conversion
MW = 196.98 g/mol. Edit any field — others recompute live.
