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Molecule
3-Bromobenzoic Acid
CAS: 585-76-2 · C7H5BrO2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 585-76-2
- Molecular Formula
- C7H5BrO2
- Molecular Mass
- 201.02 g/mol
Identifiers
CAS Registry Number
585-76-2
SMILES
O=C(O)c1cccc(Br)c1
InChI Key
VOIZNVUXCQLQHS-UHFFFAOYSA-N
InChI
InChI=1S/C7H5BrO2/c8-6-3-1-2-5(4-6)7(9)10/h1-4H,(H,9,10)
Names and Synonyms
- 3-Bromobenzoic Acid Systematic Name
- Benzoic acid, 3-bromo- Synonym
- Benzoic acid, m-bromo- Synonym
- 3-Bromobenzoic acid Synonym
- m-Bromobenzoic acid Synonym
- NSC 176129 Synonym
- NSC 32739 Synonym
- NSC 3980 Synonym
- NSC 83519 Synonym
- Benzoic acid, 3-(bromocarbonyl)- Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 201.02 g/mol | CAS Common Chemistry |
| 201.01899999999998 g/mol | RDKit | |
| 201.019 g/mol | RDKit | |
| Boiling Point | >280 °C | CAS Common Chemistry |
| Canonical SMILES | O=C(O)C=1C=CC=C(Br)C1 | CAS Common Chemistry |
| InChI | InChI=1S/C7H5BrO2/c8-6-3-1-2-5(4-6)7(9)10/h1-4H,(H,9,10) | CAS Common Chemistry |
| InChI Key | InChIKey=VOIZNVUXCQLQHS-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 155 °C | CAS Common Chemistry |
| Name | 3-Bromobenzoic acid | CAS Common Chemistry |
| Heavy Atom Count | 10 | 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 | 2.1473000000000004 | RDKit |
| 2.1473 | RDKit | |
| Molar Refractivity | 41.10130000000001 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 199.9472915 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 = 201.02 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H5BrO2.
