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Molecule
Ethyl 4-Bromomethylbenzoate
CAS: 26496-94-6 · C10H11BrO2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 26496-94-6
- Molecular Formula
- C10H11BrO2
- Molecular Mass
- 243.10 g/mol
Identifiers
CAS Registry Number
26496-94-6
SMILES
CCOC(=O)c1ccc(CBr)cc1
InChI Key
TWQLMAJROCNXEA-UHFFFAOYSA-N
InChI
InChI=1S/C10H11BrO2/c1-2-13-10(12)9-5-3-8(7-11)4-6-9/h3-6H,2,7H2,1H3
Names and Synonyms
- Ethyl 4-Bromomethylbenzoate Synonym
- Benzoic acid, 4-(bromomethyl)-, ethyl ester Synonym
- p-Toluic acid, α-bromo-, ethyl ester Synonym
- 4-Carbethoxybenzyl bromide Synonym
- Ethyl 4-bromomethylbenzoate Synonym
- p-Ethoxycarbonylbenzyl bromide Synonym
- α-Bromo-p-toluic acid ethyl ester Synonym
- 4-(Bromomethyl)benzoic acid ethyl ester Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 243.10 g/mol | CAS Common Chemistry |
| 243.09999999999997 g/mol | RDKit | |
| 243.1 g/mol | RDKit | |
| Canonical SMILES | O=C(OCC)C1=CC=C(C=C1)CBr | CAS Common Chemistry |
| InChI | InChI=1S/C10H11BrO2/c1-2-13-10(12)9-5-3-8(7-11)4-6-9/h3-6H,2,7H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=TWQLMAJROCNXEA-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 35-36 °C | CAS Common Chemistry |
| Name | Ethyl 4-bromomethylbenzoate | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 26.3 Ų | RDKit |
| LogP | 2.7582000000000013 | RDKit |
| 2.7582 | RDKit | |
| 2.71 | chempirical lib | |
| Molar Refractivity | 55.02950000000003 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3 | RDKit |
| Exact Mass | 241.994241692 g/mol | RDKit |
| Boiling Point | 165 °C @ 15 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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200 ppm
180
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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 = 243.10 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C10H11BrO2.
