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Methyl 2-Bromo-5-Methylbenzoate
CAS: 90971-88-3 | C9H9BrO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
90971-88-3
Molecular Formula:
C9H9BrO2
Molecular Mass:
229.07 g/mol
Names and Synonyms:
Methyl 2-Bromo-5-Methylbenzoate
Benzoic acid, 2-bromo-5-methyl-, methyl ester
m-Toluic acid, 6-bromo-, methyl ester
Methyl 2-bromo-5-methylbenzoate
2-Bromo-5-methylbenzoic acid methyl ester
Identifiers:
SMILES:
COC(=O)c1cc(C)ccc1Br
InChI:
InChI=1S/C9H9BrO2/c1-6-3-4-8(10)7(5-6)9(11)12-2/h3-5H,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 | 229.07 g/mol | CAS Common Chemistry |
| 229.07299999999998 g/mol | RDKit | |
| 227.978591628 g/mol | RDKit | |
| Canonical SMILES | O=C(OC)C1=CC(=CC=C1Br)C | CAS Common Chemistry |
| InChI | InChI=1S/C9H9BrO2/c1-6-3-4-8(10)7(5-6)9(11)12-2/h3-5H,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=PYRAZCQFEMNXJA-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Methyl 2-bromo-5-methylbenzoate | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 26.3 Ų | RDKit |
| LogP | 2.5441200000000013 | RDKit |
| Molar Refractivity | 50.21850000000002 | RDKit |
