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Ethyl 2-Bromobenzoate
CAS: 6091-64-1 | C9H9BrO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
6091-64-1
Molecular Formula:
C9H9BrO2
Molecular Mass:
229.07 g/mol
Names and Synonyms:
Ethyl 2-Bromobenzoate
Benzoic acid, 2-bromo-, ethyl ester
Benzoic acid, o-bromo-, ethyl ester
Ethyl o-bromobenzoate
Ethyl 2-bromobenzoate
o-(Ethoxycarbonyl)phenyl bromide
o-Bromobenzoic acid ethyl ester
2-Bromobenzoic acid ethyl ester
NSC 10122
Identifiers:
SMILES:
CCOC(=O)c1ccccc1Br
InChI:
InChI=1S/C9H9BrO2/c1-2-12-9(11)7-5-3-4-6-8(7)10/h3-6H,2H2,1H3
Key Properties
Boiling Point
254.5 °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 | 229.07 g/mol | CAS Common Chemistry |
| 229.07299999999998 g/mol | RDKit | |
| 227.978591628 g/mol | RDKit | |
| Boiling Point | 254.5 °C | CAS Common Chemistry |
| Canonical SMILES | O=C(OCC)C=1C=CC=CC1Br | CAS Common Chemistry |
| InChI | InChI=1S/C9H9BrO2/c1-2-12-9(11)7-5-3-4-6-8(7)10/h3-6H,2H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=BIHHBTVQFPVSTE-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Ethyl 2-bromobenzoate | CAS Common Chemistry |
| Heavy Atom Count | 12 | 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 | 2.625800000000001 | RDKit |
| Molar Refractivity | 50.09850000000002 | RDKit |
