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Ethyl 5-Bromo-2-Chlorobenzoate
CAS: 76008-73-6 | C9H8BrClO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
76008-73-6
Molecular Formula:
C9H8BrClO2
Molecular Mass:
263.52 g/mol
Names and Synonyms:
Ethyl 5-Bromo-2-Chlorobenzoate
Benzoic acid, 5-bromo-2-chloro-, ethyl ester
Ethyl 5-bromo-2-chlorobenzoate
5-Bromo-2-chlorobenzoic acid ethyl ester
Identifiers:
SMILES:
CCOC(=O)c1cc(Br)ccc1Cl
InChI:
InChI=1S/C9H8BrClO2/c1-2-13-9(12)7-5-6(10)3-4-8(7)11/h3-5H,2H2,1H3
Key Properties
Boiling Point
128-130 °C @ Press: 1 Torr
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 | 263.52 g/mol | CAS Common Chemistry |
| 263.518 g/mol | RDKit | |
| 261.93961927600003 g/mol | RDKit | |
| Boiling Point | 128-130 °C @ Press: 1 Torr | CAS Common Chemistry |
| Canonical SMILES | O=C(OCC)C1=CC(Br)=CC=C1Cl | CAS Common Chemistry |
| InChI | InChI=1S/C9H8BrClO2/c1-2-13-9(12)7-5-6(10)3-4-8(7)11/h3-5H,2H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=AMGWDYLEMSMUIO-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Ethyl 5-bromo-2-chlorobenzoate | CAS Common Chemistry |
| Heavy Atom Count | 13 | 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 | 3.2792000000000012 | RDKit |
| Molar Refractivity | 55.10850000000002 | RDKit |
