Back to Search
Molecule
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 Mass
- 139.94 g/mol
Identifiers
CAS Registry Number
563-70-2
SMILES
O=[N+]([O-])CBr
InChI Key
DNPRVXJGNANVCZ-UHFFFAOYSA-N
InChI
InChI=1S/CH2BrNO2/c2-1-3(4)5/h1H2
Names and Synonyms
- Bromonitromethane Synonym
- Methane, bromonitro- Synonym
- Bromonitromethane Synonym
- Nitrobromomethane Synonym
- α-Bromonitromethane Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Melting Point | -28 °C | CAS Common Chemistry |
| Molecular Mass | 139.94 g/mol | CAS Common Chemistry |
| 139.936 g/mol | RDKit | |
| Boiling Point | 149 °C | CAS Common Chemistry |
| Canonical SMILES | O=N(=O)CBr | CAS Common Chemistry |
| InChI | InChI=1S/CH2BrNO2/c2-1-3(4)5/h1H2 | CAS Common Chemistry |
| InChI Key | InChIKey=DNPRVXJGNANVCZ-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Bromonitromethane | CAS Common Chemistry |
| Heavy Atom Count | 5 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 43.14 Ų | RDKit |
| LogP | 0.6154999999999999 | RDKit |
| 0.6155 | RDKit | |
| Molar Refractivity | 20.788399999999996 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 138.926890404 g/mol | RDKit |
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
Convert
Quick conversion
MW = 139.94 g/mol. Edit any field — others recompute live.
