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Molecule
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
Identifiers
CAS Registry Number
5437-45-6
SMILES
O=C(CBr)OCc1ccccc1
InChI Key
JHVLLYQQQYIWKX-UHFFFAOYSA-N
InChI
InChI=1S/C9H9BrO2/c10-6-9(11)12-7-8-4-2-1-3-5-8/h1-5H,6-7H2
Names and Synonyms
- Benzyl Bromoacetate Common Name
- Acetic acid, 2-bromo-, phenylmethyl ester Synonym
- Acetic acid, bromo-, benzyl ester Synonym
- Acetic acid, bromo-, phenylmethyl ester Synonym
- Benzyl bromoacetate Synonym
- Merbac 35 Synonym
- Benzyl 2-bromoacetate Synonym
- Bromoacetic acid benzyl ester Synonym
- Phenylmethyl bromoacetate Synonym
- NSC 16114 Synonym
- NSC 23980 Synonym
- 2-Bromoacetic acid benzyl ester Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 229.07 g/mol | CAS Common Chemistry |
| 229.073 g/mol | RDKit | |
| 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 |
| 2.32 | chempirical lib | |
| Molar Refractivity | 50.032000000000025 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2222 | RDKit |
| 0.22 | chempirical lib | |
| Exact Mass | 227.978591628 g/mol | RDKit |
| Boiling Point | 143 °C @ 10 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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6
5
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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140
120
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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.
External Resources
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MW = 229.07 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C9H9BrO2.
