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Methyl (4-Bromophenyl)Acetate
CAS: 41841-16-1 | C9H9BrO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
41841-16-1
Molecular Formula:
C9H9BrO2
Molecular Mass:
229.07 g/mol
Names and Synonyms:
Methyl (4-Bromophenyl)Acetate
Benzeneacetic acid, 4-bromo-, methyl ester
Acetic acid, (p-bromophenyl)-, methyl ester
Methyl (4-bromophenyl)acetate
4-Bromophenylacetic acid methyl ester
NSC 245163
Methyl 2-(4-bromophenyl)acetate
2-(4-Bromophenyl)acetic acid methyl ester
Methyl 4-bromobenzeneacetate
Identifiers:
SMILES:
COC(=O)Cc1ccc(Br)cc1
InChI:
InChI=1S/C9H9BrO2/c1-12-9(11)6-7-2-4-8(10)5-3-7/h2-5H,6H2,1H3
Key Properties
Boiling Point
138-140 °C @ Press: 13 Torr
CAS Common Chemistry
Melting Point
113-114 °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 | 138-140 °C @ Press: 13 Torr | CAS Common Chemistry |
| Canonical SMILES | O=C(OC)CC1=CC=C(Br)C=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C9H9BrO2/c1-12-9(11)6-7-2-4-8(10)5-3-7/h2-5H,6H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=QHJOWSXZDCTNQX-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 113-114 °C | CAS Common Chemistry |
| Name | Methyl (4-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 |
