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2-Bromo-5-Chlorobenzoic Acid
CAS: 21739-93-5 | C7H4BrClO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
21739-93-5
Molecular Formula:
C7H4BrClO2
Molecular Mass:
235.46 g/mol
Names and Synonyms:
2-Bromo-5-Chlorobenzoic Acid
Benzoic acid, 2-bromo-5-chloro-
2-Bromo-5-chlorobenzoic acid
NSC 128879
5-Chloro-2-bromobenzoic acid
Identifiers:
SMILES:
O=C(O)c1cc(Cl)ccc1Br
InChI:
InChI=1S/C7H4BrClO2/c8-6-2-1-4(9)3-5(6)7(10)11/h1-3H,(H,10,11)
Key Properties
Melting Point
148-149 °C @ Solvent: Water
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 | 235.46 g/mol | CAS Common Chemistry |
| 235.464 g/mol | RDKit | |
| 233.908319148 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C1=CC(Cl)=CC=C1Br | CAS Common Chemistry |
| InChI | InChI=1S/C7H4BrClO2/c8-6-2-1-4(9)3-5(6)7(10)11/h1-3H,(H,10,11) | CAS Common Chemistry |
| InChI Key | InChIKey=RBCPJQQJBAQSOU-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 148-149 °C @ Solvent: Water | CAS Common Chemistry |
| Name | 2-Bromo-5-chlorobenzoic acid | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 37.3 Ų | RDKit |
| LogP | 2.800700000000001 | RDKit |
| Molar Refractivity | 46.11130000000001 | RDKit |
