Back to Search
Ethyl 4-Bromomethylbenzoate
CAS: 26496-94-6 | C10H11BrO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
26496-94-6
Molecular Formula:
C10H11BrO2
Molecular Mass:
243.10 g/mol
Names and Synonyms:
Ethyl 4-Bromomethylbenzoate
Benzoic acid, 4-(bromomethyl)-, ethyl ester
p-Toluic acid, α-bromo-, ethyl ester
4-Carbethoxybenzyl bromide
Ethyl 4-bromomethylbenzoate
p-Ethoxycarbonylbenzyl bromide
α-Bromo-p-toluic acid ethyl ester
4-(Bromomethyl)benzoic acid ethyl ester
Identifiers:
SMILES:
CCOC(=O)c1ccc(CBr)cc1
InChI:
InChI=1S/C10H11BrO2/c1-2-13-10(12)9-5-3-8(7-11)4-6-9/h3-6H,2,7H2,1H3
Key Properties
Boiling Point
165 °C @ Press: 15 Torr
CAS Common Chemistry
Melting Point
35-36 °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 | 243.10 g/mol | CAS Common Chemistry |
| 243.09999999999997 g/mol | RDKit | |
| 241.994241692 g/mol | RDKit | |
| Boiling Point | 165 °C @ Press: 15 Torr | CAS Common Chemistry |
| 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 |
| Molar Refractivity | 55.02950000000003 | RDKit |
