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4-(2-Bromoethyl)Benzoic Acid
CAS: 52062-92-7 | C9H9BrO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
52062-92-7
Molecular Formula:
C9H9BrO2
Molecular Mass:
229.07 g/mol
Names and Synonyms:
4-(2-Bromoethyl)Benzoic Acid
Benzoic acid, 4-(2-bromoethyl)-
Benzoic acid, p-(2-bromoethyl)-
4-(2-Bromoethyl)benzoic acid
p-(2-Bromoethyl)benzoic acid
2-[4-Carboxyphenyl]ethyl bromide
Identifiers:
SMILES:
O=C(O)c1ccc(CCBr)cc1
InChI:
InChI=1S/C9H9BrO2/c10-6-5-7-1-3-8(4-2-7)9(11)12/h1-4H,5-6H2,(H,11,12)
Key Properties
Melting Point
209-210 °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 | 229.07 g/mol | CAS Common Chemistry |
| 229.07299999999998 g/mol | RDKit | |
| 227.978591628 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C1=CC=C(C=C1)CCBr | CAS Common Chemistry |
| InChI | InChI=1S/C9H9BrO2/c10-6-5-7-1-3-8(4-2-7)9(11)12/h1-4H,5-6H2,(H,11,12) | CAS Common Chemistry |
| InChI Key | InChIKey=BKMRWJWLBHHGCF-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 209-210 °C | CAS Common Chemistry |
| Name | 4-(2-Bromoethyl)benzoic acid | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 37.3 Ų | RDKit |
| LogP | 2.3222000000000005 | RDKit |
| Molar Refractivity | 50.89930000000002 | RDKit |
