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Methyl 3-(Bromomethyl)Benzoate
CAS: 1129-28-8 | C9H9BrO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1129-28-8
Molecular Formula:
C9H9BrO2
Molecular Mass:
229.07 g/mol
Names and Synonyms:
Methyl 3-(Bromomethyl)Benzoate
Benzoic acid, 3-(bromomethyl)-, methyl ester
m-Toluic acid, α-bromo-, methyl ester
m-Carbomethoxybenzyl bromide
Methyl 3-(bromomethyl)benzoate
Methyl α-bromo-m-toluate
m-(Methoxycarbonyl)benzyl bromide
m-(Bromomethyl)benzoic acid methyl ester
Methyl m-(bromomethyl)benzoate
3-Methoxycarbonylbenzyl bromide
3-Carbomethoxybenzyl bromide
3-(Bromomethyl)benzoic acid methyl ester
Identifiers:
SMILES:
COC(=O)c1cccc(CBr)c1
InChI:
InChI=1S/C9H9BrO2/c1-12-9(11)8-4-2-3-7(5-8)6-10/h2-5H,6H2,1H3
Key Properties
Boiling Point
112-114 °C @ Press: 3 Torr
CAS Common Chemistry
Melting Point
46-47 °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 | 112-114 °C @ Press: 3 Torr | CAS Common Chemistry |
| Canonical SMILES | O=C(OC)C1=CC=CC(=C1)CBr | CAS Common Chemistry |
| InChI | InChI=1S/C9H9BrO2/c1-12-9(11)8-4-2-3-7(5-8)6-10/h2-5H,6H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=YUHSMQQNPRLEEJ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 46-47 °C | CAS Common Chemistry |
| Name | Methyl 3-(bromomethyl)benzoate | 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 | 2.3681 | RDKit |
| Molar Refractivity | 50.41250000000002 | RDKit |
