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Methyl 3-Bromobenzoate
CAS: 618-89-3 | C8H7BrO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
618-89-3
Molecular Formula:
C8H7BrO2
Molecular Mass:
215.05 g/mol
Names and Synonyms:
Methyl 3-Bromobenzoate
Benzoic acid, 3-bromo-, methyl ester
Benzoic acid, m-bromo-, methyl ester
Methyl m-bromobenzoate
3-Bromobenzoic acid, methyl ester
Methyl 3-bromobenzoate
NSC 7319
Identifiers:
SMILES:
COC(=O)c1cccc(Br)c1
InChI:
InChI=1S/C8H7BrO2/c1-11-8(10)6-3-2-4-7(9)5-6/h2-5H,1H3
Key Properties
Boiling Point
125 °C
CAS Common Chemistry
Melting Point
32 °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 | 215.05 g/mol | CAS Common Chemistry |
| 215.046 g/mol | RDKit | |
| 213.962941564 g/mol | RDKit | |
| Boiling Point | 125 °C | CAS Common Chemistry |
| Canonical SMILES | O=C(OC)C=1C=CC=C(Br)C1 | CAS Common Chemistry |
| InChI | InChI=1S/C8H7BrO2/c1-11-8(10)6-3-2-4-7(9)5-6/h2-5H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=KMFJVYMFCAIRAN-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 32 °C | CAS Common Chemistry |
| Name | Methyl 3-bromobenzoate | CAS Common Chemistry |
| Heavy Atom Count | 11 | 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 | 2.2357000000000005 | RDKit |
| Molar Refractivity | 45.48150000000002 | RDKit |
