Back to Search
3-Bromobenzoic Acid
CAS: 585-76-2 | C7H5BrO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
585-76-2
Molecular Formula:
C7H5BrO2
Molecular Mass:
201.02 g/mol
Names and Synonyms:
3-Bromobenzoic Acid
Benzoic acid, 3-bromo-
Benzoic acid, m-bromo-
3-Bromobenzoic acid
m-Bromobenzoic acid
NSC 176129
NSC 32739
NSC 3980
NSC 83519
Benzoic acid, 3-(bromocarbonyl)-
Identifiers:
SMILES:
O=C(O)c1cccc(Br)c1
InChI:
InChI=1S/C7H5BrO2/c8-6-3-1-2-5(4-6)7(9)10/h1-4H,(H,9,10)
Key Properties
Boiling Point
>280 °C
CAS Common Chemistry
Melting Point
155 °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 | 201.02 g/mol | CAS Common Chemistry |
| 201.01899999999998 g/mol | RDKit | |
| 199.9472915 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 |
| Molar Refractivity | 41.10130000000001 | RDKit |
