Back to Search
Molecule
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
Identifiers
CAS Registry Number
14062-25-0
SMILES
CCOC(=O)Cc1ccc(Br)cc1
InChI Key
ZFDCWHPNBWPPHG-UHFFFAOYSA-N
InChI
InChI=1S/C10H11BrO2/c1-2-13-10(12)7-8-3-5-9(11)6-4-8/h3-6H,2,7H2,1H3
Names and Synonyms
- Ethyl 2-(4-Bromophenyl)Acetate Synonym
- Benzeneacetic acid, 4-bromo-, ethyl ester Synonym
- Acetic acid, (p-bromophenyl)-, ethyl ester Synonym
- Ethyl 4-bromophenyl acetate Synonym
- Ethyl 4-bromobenzeneacetate Synonym
- Ethyl (p-bromophenyl)acetate Synonym
- Ethyl 2-(4-bromophenyl)acetate Synonym
- (4-Bromophenyl)acetic acid ethyl ester Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 243.10 g/mol | CAS Common Chemistry |
| 243.1 g/mol | RDKit | |
| 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 |
| 2.5547 | RDKit | |
| 2.71 | chempirical lib | |
| Molar Refractivity | 54.47900000000003 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 | 142-144 °C @ 12-14 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
Convert
Quick conversion
MW = 243.10 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C10H11BrO2.
