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Benzyl Bromoacetate
CAS: 5437-45-6 | C9H9BrO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
5437-45-6
Molecular Formula:
C9H9BrO2
Molecular Mass:
229.07 g/mol
Names and Synonyms:
Benzyl Bromoacetate
Acetic acid, 2-bromo-, phenylmethyl ester
Acetic acid, bromo-, benzyl ester
Acetic acid, bromo-, phenylmethyl ester
Benzyl bromoacetate
Merbac 35
Benzyl 2-bromoacetate
Bromoacetic acid benzyl ester
Phenylmethyl bromoacetate
NSC 16114
NSC 23980
2-Bromoacetic acid benzyl ester
Identifiers:
SMILES:
O=C(CBr)OCc1ccccc1
InChI:
InChI=1S/C9H9BrO2/c10-6-9(11)12-7-8-4-2-1-3-5-8/h1-5H,6-7H2
Key Properties
Boiling Point
143 °C @ Press: 10 Torr
CAS Common Chemistry
Melting Point
199-201 °C @ Solvent: Water
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 |
| 229.073 g/mol | RDKit | |
| 227.978591628 g/mol | RDKit | |
| Boiling Point | 143 °C @ Press: 10 Torr | CAS Common Chemistry |
| Canonical SMILES | O=C(OCC=1C=CC=CC1)CBr | CAS Common Chemistry |
| InChI | InChI=1S/C9H9BrO2/c10-6-9(11)12-7-8-4-2-1-3-5-8/h1-5H,6-7H2 | CAS Common Chemistry |
| InChI Key | InChIKey=JHVLLYQQQYIWKX-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 199-201 °C @ Solvent: Water | CAS Common Chemistry |
| Name | Benzyl bromoacetate | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 26.3 Ų | RDKit |
| LogP | 2.1247 | RDKit |
| Molar Refractivity | 50.032000000000025 | RDKit |
