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Methyl 2-(3-Bromophenyl)Acetate
CAS: 150529-73-0 | C9H9BrO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
150529-73-0
Molecular Formula:
C9H9BrO2
Molecular Mass:
229.07 g/mol
Names and Synonyms:
Methyl 2-(3-Bromophenyl)Acetate
Benzeneacetic acid, 3-bromo-, methyl ester
Methyl m-bromophenylacetate
Methyl 3-bromophenylacetate
(3-Bromophenyl)acetic acid methyl ester
Methyl 2-(3-bromophenyl)acetate
Methyl 3-bromobenzeneacetate
Identifiers:
SMILES:
COC(=O)Cc1cccc(Br)c1
InChI:
InChI=1S/C9H9BrO2/c1-12-9(11)6-7-3-2-4-8(10)5-7/h2-5H,6H2,1H3
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)CC=1C=CC=C(Br)C1 | CAS Common Chemistry |
| InChI | InChI=1S/C9H9BrO2/c1-12-9(11)6-7-3-2-4-8(10)5-7/h2-5H,6H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=ULSSGHADTSRELG-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Methyl 2-(3-bromophenyl)acetate | 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 | 2.1646 | RDKit |
| Molar Refractivity | 49.86200000000002 | RDKit |
