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Ethyl 2-(4-Bromophenyl)Acetate
CAS: 14062-25-0 | C10H11BrO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
14062-25-0
Molecular Formula:
C10H11BrO2
Molecular Mass:
243.10 g/mol
Names and Synonyms:
Ethyl 2-(4-Bromophenyl)Acetate
Benzeneacetic acid, 4-bromo-, ethyl ester
Acetic acid, (p-bromophenyl)-, ethyl ester
Ethyl 4-bromophenyl acetate
Ethyl 4-bromobenzeneacetate
Ethyl (p-bromophenyl)acetate
Ethyl 2-(4-bromophenyl)acetate
(4-Bromophenyl)acetic acid ethyl ester
Identifiers:
SMILES:
CCOC(=O)Cc1ccc(Br)cc1
InChI:
InChI=1S/C10H11BrO2/c1-2-13-10(12)7-8-3-5-9(11)6-4-8/h3-6H,2,7H2,1H3
Key Properties
Boiling Point
142-144 °C @ Press: 12-14 Torr
CAS Common Chemistry
Melting Point
30 °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 |
| 243.1 g/mol | RDKit | |
| 241.994241692 g/mol | RDKit | |
| Boiling Point | 142-144 °C @ Press: 12-14 Torr | CAS Common Chemistry |
| Canonical SMILES | O=C(OCC)CC1=CC=C(Br)C=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C10H11BrO2/c1-2-13-10(12)7-8-3-5-9(11)6-4-8/h3-6H,2,7H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=ZFDCWHPNBWPPHG-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 30 °C | CAS Common Chemistry |
| Name | Ethyl 2-(4-bromophenyl)acetate | 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 | 2.5547000000000004 | RDKit |
| Molar Refractivity | 54.47900000000003 | RDKit |
