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Methyl 2-(4-Bromophenyl)-2-Methylpropanoate
CAS: 154825-97-5 | C11H13BrO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
154825-97-5
Molecular Formula:
C11H13BrO2
Molecular Mass:
257.13 g/mol
Names and Synonyms:
Methyl 2-(4-Bromophenyl)-2-Methylpropanoate
Benzeneacetic acid, 4-bromo-α,α-dimethyl-, methyl ester
2-(4-Bromophenyl)-2-methylpropionic acid methyl ester
Methyl 2-(4-bromophenyl)-2-methylpropanoate
2-(4-Bromophenyl)-2-methylpropanoic acid methyl ester
Methyl 2-(4-bromophenyl)-2-methylpropionate
Identifiers:
SMILES:
COC(=O)C(C)(C)c1ccc(Br)cc1
InChI:
InChI=1S/C11H13BrO2/c1-11(2,10(13)14-3)8-4-6-9(12)7-5-8/h4-7H,1-3H3
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 | 257.13 g/mol | CAS Common Chemistry |
| 257.127 g/mol | RDKit | |
| 256.009891756 g/mol | RDKit | |
| Canonical SMILES | O=C(OC)C(C1=CC=C(Br)C=C1)(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C11H13BrO2/c1-11(2,10(13)14-3)8-4-6-9(12)7-5-8/h4-7H,1-3H3 | CAS Common Chemistry |
| InChI Key | InChIKey=JTYDXPPFLQSEAQ-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Methyl 2-(4-bromophenyl)-2-methylpropanoate | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 26.3 Ų | RDKit |
| LogP | 2.899700000000001 | RDKit |
| Molar Refractivity | 59.18400000000003 | RDKit |
