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Bromonitromethane
CAS: 563-70-2 | CH2BrNO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
563-70-2
Molecular Formula:
CH2BrNO2
Molecular Weight:
139.936 g/mol
Names and Synonyms:
Bromonitromethane
Methane, bromonitro-
Bromonitromethane
Nitrobromomethane
α-Bromonitromethane
Identifiers:
SMILES:
O=[N+]([O-])CBr
InChI:
InChI=1S/CH2BrNO2/c2-1-3(4)5/h1H2
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
Physical Properties
| Property | Value | Source |
|---|---|---|
| molecular_mass | 139.94 g/mol | Legacy Database |
| cas-boiling-point | 149 °C None | Legacy Database |
| cas-canonical-smile | O=N(=O)CBr None | Legacy Database |
| cas-inchi | InChI=1S/CH2BrNO2/c2-1-3(4)5/h1H2 None | Legacy Database |
| cas-inchi-key | InChIKey=DNPRVXJGNANVCZ-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | -28 °C None | Legacy Database |
| cas-name | Bromonitromethane None | Legacy Database |
| LogP | 0.6154999999999999 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 139.936 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 138.926890404 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 5 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 2 count | RDKit |
| Hydrogen Bond Donors | 0 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 1 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 0 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 43.14 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 20.788399999999996 | RDKit |
