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Methyl 3-Bromo-4-Methylbenzoate
CAS: 104901-43-1 | C9H9BrO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
104901-43-1
Molecular Formula:
C9H9BrO2
Molecular Mass:
229.07 g/mol
Names and Synonyms:
Methyl 3-Bromo-4-Methylbenzoate
Benzoic acid, 3-bromo-4-methyl-, methyl ester
Methyl 3-bromo-4-methylbenzoate
3-Bromo-4-methylbenzoic acid methyl ester
4-Methyl-3-bromobenzoic acid methyl ester
3-Bromo-4-methylbenzenecarboxylic acid methyl ester
Identifiers:
SMILES:
COC(=O)c1ccc(C)c(Br)c1
InChI:
InChI=1S/C9H9BrO2/c1-6-3-4-7(5-8(6)10)9(11)12-2/h3-5H,1-2H3
Key Properties
Boiling Point
125-130 °C @ Press: 0.1 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 | 229.07 g/mol | CAS Common Chemistry |
| 229.07299999999998 g/mol | RDKit | |
| 227.978591628 g/mol | RDKit | |
| Boiling Point | 125-130 °C @ Press: 0.1 Torr | CAS Common Chemistry |
| Canonical SMILES | O=C(OC)C1=CC=C(C(Br)=C1)C | CAS Common Chemistry |
| InChI | InChI=1S/C9H9BrO2/c1-6-3-4-7(5-8(6)10)9(11)12-2/h3-5H,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=MASRAGFWFYHMFI-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Methyl 3-bromo-4-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 | 2.5441200000000004 | RDKit |
| Molar Refractivity | 50.21850000000002 | RDKit |
