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Bromomethyl Acetate
CAS: 590-97-6 | C3H5BrO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
590-97-6
Molecular Formula:
C3H5BrO2
Molecular Weight:
152.97500000000002 g/mol
Names and Synonyms:
Bromomethyl Acetate
Methanol, 1-bromo-, 1-acetate
Methanol, bromo-, acetate
Bromomethyl acetate
Acetoxymethyl bromide
Acetyloxymethyl bromide
Identifiers:
SMILES:
CC(=O)OCBr
InChI:
InChI=1S/C3H5BrO2/c1-3(5)6-2-4/h2H2,1H3
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
| Category | Property | Value | Source |
|---|---|---|---|
| Molecular | Molecular Weight | 152.97500000000002 g/mol | RDKit |
| Exact | Exact Molecular Weight | 151.9472915 g/mol | RDKit |
| Heavy | Heavy Atom Count | 6 count | RDKit |
| Hydrogen | Hydrogen Bond Acceptors | 2 count | RDKit |
| Hydrogen Bond Donors | 0 count | RDKit | |
| Rotatable | Rotatable Bonds | 1 count | RDKit |
| Aromatic | Aromatic Ring Count | 0 count | RDKit |
| Topological | Topological Polar Surface Area | 26.3 Ų | RDKit |
| Physical Properties | LogP | 0.9019 | RDKit |
| molecular_mass | 152.98 g/mol | Legacy Database | |
| density | 1.64 g/cm³ | Legacy Database | |
| cas-boiling-point | 130-133 °C @ Press: 750 Torr | Legacy Database | |
| cas-canonical-smile | O=C(OCBr)C | Legacy Database | |
| cas-density | 1.635 g/cm3 @ Temp: 20 °C | Legacy Database | |
| cas-inchi | InChI=1S/C3H5BrO2/c1-3(5)6-2-4/h2H2,1H3 | Legacy Database | |
| cas-inchi-key | InChIKey=NHYXMAKLBXBVEO-UHFFFAOYSA-N | Legacy Database | |
| cas-melting-point | 139-140.5 °C | Legacy Database | |
| cas-name | Bromomethyl acetate | Legacy Database | |
| Molar | Molar Refractivity | 25.55999999999999 | RDKit |
