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2-(4-Bromophenyl)-2-Methylpropanoic Acid
CAS: 32454-35-6 | C10H11BrO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
32454-35-6
Molecular Formula:
C10H11BrO2
Molecular Mass:
243.10 g/mol
Names and Synonyms:
2-(4-Bromophenyl)-2-Methylpropanoic Acid
Benzeneacetic acid, 4-bromo-α,α-dimethyl-
Hydratropic acid, p-bromo-α-methyl-
4-Bromo-α,α-dimethylbenzeneacetic acid
2-(4-Bromophenyl)-2-methylpropionic acid
2-(4-Bromophenyl)-2-methylpropanoic acid
Identifiers:
SMILES:
CC(C)(C(=O)O)c1ccc(Br)cc1
InChI:
InChI=1S/C10H11BrO2/c1-10(2,9(12)13)7-3-5-8(11)6-4-7/h3-6H,1-2H3,(H,12,13)
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 | 243.10 g/mol | CAS Common Chemistry |
| 243.09999999999997 g/mol | RDKit | |
| 241.994241692 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C(C1=CC=C(Br)C=C1)(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C10H11BrO2/c1-10(2,9(12)13)7-3-5-8(11)6-4-7/h3-6H,1-2H3,(H,12,13) | CAS Common Chemistry |
| InChI Key | InChIKey=AKVOQXBQLXOEEF-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2-(4-Bromophenyl)-2-methylpropanoic acid | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 37.3 Ų | RDKit |
| LogP | 2.811300000000001 | RDKit |
| Molar Refractivity | 54.80380000000003 | RDKit |
