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2,2-Dibromo-2-Nitroethanol
CAS: 69094-18-4 | C2H3Br2NO3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
69094-18-4
Molecular Formula:
C2H3Br2NO3
Molecular Mass:
248.86 g/mol
Names and Synonyms:
2,2-Dibromo-2-Nitroethanol
N 60 (antimicrobial)
Dibnirol
DBNE 75
DBNE 75P
Ethanol, 2,2-dibromo-2-nitro-
2,2-Dibromo-2-nitroethanol
2,2-Dibromo-2-nitro-1-ethanol
Dibnirol A 75
N 60
Identifiers:
SMILES:
O=[N+]([O-])C(Br)(Br)CO
InChI:
InChI=1S/C2H3Br2NO3/c3-2(4,1-6)5(7)8/h6H,1H2
Key Properties
Boiling Point
121 °C @ Press: 19 Torr
CAS Common Chemistry
Melting Point
30 °C
CAS Common Chemistry
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
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 248.86 g/mol | CAS Common Chemistry |
| 248.858 g/mol | RDKit | |
| 246.847967156 g/mol | RDKit | |
| Boiling Point | 121 °C @ Press: 19 Torr | CAS Common Chemistry |
| Canonical SMILES | O=N(=O)C(Br)(Br)CO | CAS Common Chemistry |
| InChI | InChI=1S/C2H3Br2NO3/c3-2(4,1-6)5(7)8/h6H,1H2 | CAS Common Chemistry |
| InChI Key | InChIKey=FMNZAHDAULEOSO-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 30 °C | CAS Common Chemistry |
| Name | 2,2-Dibromo-2-nitroethanol | CAS Common Chemistry |
| Heavy Atom Count | 8 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 63.370000000000005 Ų | RDKit |
| LogP | 0.6990000000000001 | RDKit |
| Molar Refractivity | 34.665200000000006 | RDKit |
