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Ethyl 4-Bromo-3-Methylbenzoate
CAS: 160313-69-9 | C10H11BrO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
160313-69-9
Molecular Formula:
C10H11BrO2
Molecular Mass:
243.10 g/mol
Names and Synonyms:
Ethyl 4-Bromo-3-Methylbenzoate
Benzoic acid, 4-bromo-3-methyl-, ethyl ester
4-Bromo-3-methylbenzoic acid ethyl ester
Ethyl 4-bromo-3-methylbenzoate
Identifiers:
SMILES:
CCOC(=O)c1ccc(Br)c(C)c1
InChI:
InChI=1S/C10H11BrO2/c1-3-13-10(12)8-4-5-9(11)7(2)6-8/h4-6H,3H2,1-2H3
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 | |
| Canonical SMILES | O=C(OCC)C1=CC=C(Br)C(=C1)C | CAS Common Chemistry |
| InChI | InChI=1S/C10H11BrO2/c1-3-13-10(12)8-4-5-9(11)7(2)6-8/h4-6H,3H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=GIGDAWLJINYIFV-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Ethyl 4-bromo-3-methylbenzoate | 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 | 2.9342200000000016 | RDKit |
| Molar Refractivity | 54.835500000000025 | RDKit |
