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4-Bromo-3-Methylbenzoic Acid
CAS: 7697-28-1 | C8H7BrO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
7697-28-1
Molecular Formula:
C8H7BrO2
Molecular Mass:
215.05 g/mol
Names and Synonyms:
4-Bromo-3-Methylbenzoic Acid
Benzoic acid, 4-bromo-3-methyl-
m-Toluic acid, 4-bromo-
4-Bromo-3-methylbenzoic acid
3-Methyl-4-bromobenzoic acid
Identifiers:
SMILES:
Cc1cc(C(=O)O)ccc1Br
InChI:
InChI=1S/C8H7BrO2/c1-5-4-6(8(10)11)2-3-7(5)9/h2-4H,1H3,(H,10,11)
Key Properties
Melting Point
212-212.5 °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 | 215.05 g/mol | CAS Common Chemistry |
| 215.04599999999996 g/mol | RDKit | |
| 213.962941564 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C1=CC=C(Br)C(=C1)C | CAS Common Chemistry |
| InChI | InChI=1S/C8H7BrO2/c1-5-4-6(8(10)11)2-3-7(5)9/h2-4H,1H3,(H,10,11) | CAS Common Chemistry |
| InChI Key | InChIKey=KWVXDZLVCISXIB-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 212-212.5 °C | CAS Common Chemistry |
| Name | 4-Bromo-3-methylbenzoic 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 | 2.4557200000000003 | RDKit |
| Molar Refractivity | 45.83830000000001 | RDKit |
