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Molecule
4-Bromobenzoic Acid
CAS: 586-76-5 · C7H5BrO2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 586-76-5
- Molecular Formula
- C7H5BrO2
- Molecular Mass
- 201.02 g/mol
Identifiers
CAS Registry Number
586-76-5
SMILES
O=C(O)c1ccc(Br)cc1
InChI Key
TUXYZHVUPGXXQG-UHFFFAOYSA-N
InChI
InChI=1S/C7H5BrO2/c8-6-3-1-5(2-4-6)7(9)10/h1-4H,(H,9,10)
Names and Synonyms
- 4-Bromobenzoic Acid Systematic Name
- Benzoic acid, 4-bromo- Synonym
- Benzoic acid, p-bromo- Synonym
- 4-Bromobenzoic acid Synonym
- p-Bromobenzoic acid Synonym
- p-Carboxybromobenzene Synonym
- p-Bromobenzenecarboxylic acid Synonym
- NSC 143357 Synonym
- NSC 17582 Synonym
- NSC 176126 Synonym
- 4-Bromobenzenecarboxylic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 201.02 g/mol | CAS Common Chemistry |
| 201.019 g/mol | RDKit | |
| Density | 1.86 g/cm³ | CAS Common Chemistry |
| 1.859 g/cm3 | CAS Common Chemistry | |
| Canonical SMILES | O=C(O)C1=CC=C(Br)C=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C7H5BrO2/c8-6-3-1-5(2-4-6)7(9)10/h1-4H,(H,9,10) | CAS Common Chemistry |
| InChI Key | InChIKey=TUXYZHVUPGXXQG-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 254.5 °C | CAS Common Chemistry |
| Name | 4-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 |
| Boiling Point | 116 °C @ 15-16 Torr | CAS Common Chemistry |
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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Quick conversion
MW = 201.02 g/mol; density = 1.860 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H5BrO2.
