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Molecule
3-Bromo-2-Chlorobenzoic Acid
CAS: 56961-27-4 · C7H4BrClO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 56961-27-4
- Molecular Formula
- C7H4BrClO2
- Molecular Mass
- 235.46 g/mol
Identifiers
CAS Registry Number
56961-27-4
SMILES
O=C(O)c1cccc(Br)c1Cl
InChI Key
LNURMIDMOXCNEH-UHFFFAOYSA-N
InChI
InChI=1S/C7H4BrClO2/c8-5-3-1-2-4(6(5)9)7(10)11/h1-3H,(H,10,11)
Names and Synonyms
- 3-Bromo-2-Chlorobenzoic Acid Synonym
- Benzoic acid, 3-bromo-2-chloro- Synonym
- 3-Bromo-2-chlorobenzoic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 235.46 g/mol | CAS Common Chemistry |
| 235.46399999999997 g/mol | RDKit | |
| 235.464 g/mol | RDKit | |
| 235.461 g/mol | chempirical lib | |
| Canonical SMILES | O=C(O)C=1C=CC=C(Br)C1Cl | CAS Common Chemistry |
| InChI | InChI=1S/C7H4BrClO2/c8-5-3-1-2-4(6(5)9)7(10)11/h1-3H,(H,10,11) | CAS Common Chemistry |
| InChI Key | InChIKey=LNURMIDMOXCNEH-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 168-169 °C | CAS Common Chemistry |
| Name | 3-Bromo-2-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 |
| 2.8007 | RDKit | |
| Molar Refractivity | 46.11130000000001 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 233.908319148 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
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MW = 235.46 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H4BrClO2.
