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Molecule
Methyl 2-(4-Bromophenyl)-2-Methylpropanoate
CAS: 154825-97-5 · C11H13BrO2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 154825-97-5
- Molecular Formula
- C11H13BrO2
- Molecular Mass
- 257.13 g/mol
Identifiers
CAS Registry Number
154825-97-5
SMILES
COC(=O)C(C)(C)c1ccc(Br)cc1
InChI Key
JTYDXPPFLQSEAQ-UHFFFAOYSA-N
InChI
InChI=1S/C11H13BrO2/c1-11(2,10(13)14-3)8-4-6-9(12)7-5-8/h4-7H,1-3H3
Names and Synonyms
- Methyl 2-(4-Bromophenyl)-2-Methylpropanoate Common Name
- Benzeneacetic acid, 4-bromo-α,α-dimethyl-, methyl ester Synonym
- 2-(4-Bromophenyl)-2-methylpropionic acid methyl ester Synonym
- Methyl 2-(4-bromophenyl)-2-methylpropanoate Synonym
- 2-(4-Bromophenyl)-2-methylpropanoic acid methyl ester Synonym
- Methyl 2-(4-bromophenyl)-2-methylpropionate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 257.13 g/mol | CAS Common Chemistry |
| 257.127 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 |
| 2.8997 | RDKit | |
| 3.1 | chempirical lib | |
| Molar Refractivity | 59.18400000000003 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3636 | RDKit |
| 0.36 | chempirical lib | |
| Exact Mass | 256.009891756 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
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| Shift (ppm) | DEPT | Assignment |
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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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MW = 257.13 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C11H13BrO2.
