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Molecule
Bromomethyl Acetate
CAS: 590-97-6 · C3H5BrO2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 590-97-6
- Molecular Formula
- C3H5BrO2
- Molecular Mass
- 152.98 g/mol
Identifiers
CAS Registry Number
590-97-6
SMILES
CC(=O)OCBr
InChI Key
NHYXMAKLBXBVEO-UHFFFAOYSA-N
InChI
InChI=1S/C3H5BrO2/c1-3(5)6-2-4/h2H2,1H3
Names and Synonyms
- Bromomethyl Acetate Synonym
- Methanol, 1-bromo-, 1-acetate Synonym
- Methanol, bromo-, acetate Synonym
- Bromomethyl acetate Synonym
- Acetoxymethyl bromide Synonym
- Acetyloxymethyl bromide Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 152.98 g/mol | CAS Common Chemistry |
| 152.97500000000002 g/mol | RDKit | |
| 152.975 g/mol | RDKit | |
| Density | 1.64 g/cm³ | CAS Common Chemistry |
| 1.635 g/cm3 @ 20 °C | CAS Common Chemistry | |
| Canonical SMILES | O=C(OCBr)C | CAS Common Chemistry |
| InChI | InChI=1S/C3H5BrO2/c1-3(5)6-2-4/h2H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=NHYXMAKLBXBVEO-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 139-140.5 °C | CAS Common Chemistry |
| Name | Bromomethyl acetate | CAS Common Chemistry |
| Heavy Atom Count | 6 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 26.3 Ų | RDKit |
| LogP | 0.9019 | RDKit |
| Molar Refractivity | 25.55999999999999 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.6667 | RDKit |
| 0.67 | chempirical lib | |
| Exact Mass | 151.9472915 g/mol | RDKit |
| Boiling Point | 130-133 °C @ 750 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
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MW = 152.98 g/mol; density = 1.640 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C3H5BrO2.
