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Molecule
2,2-Dibromo-2-Nitroethanol
CAS: 69094-18-4 · C2H3Br2NO3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 69094-18-4
- Molecular Formula
- C2H3Br2NO3
- Molecular Mass
- 248.86 g/mol
Identifiers
CAS Registry Number
69094-18-4
SMILES
O=[N+]([O-])C(Br)(Br)CO
InChI Key
FMNZAHDAULEOSO-UHFFFAOYSA-N
InChI
InChI=1S/C2H3Br2NO3/c3-2(4,1-6)5(7)8/h6H,1H2
Names and Synonyms
- 2,2-Dibromo-2-Nitroethanol Systematic Name
- N 60 (antimicrobial) Synonym
- Dibnirol Synonym
- DBNE 75 Synonym
- DBNE 75P Synonym
- Ethanol, 2,2-dibromo-2-nitro- Synonym
- 2,2-Dibromo-2-nitroethanol Synonym
- 2,2-Dibromo-2-nitro-1-ethanol Synonym
- Dibnirol A 75 Synonym
- N 60 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 248.86 g/mol | CAS Common Chemistry |
| 248.858 g/mol | RDKit | |
| 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 |
| 63.37 Ų | RDKit | |
| 58.53 Ų | chempirical lib | |
| LogP | 0.6990000000000001 | RDKit |
| 0.699 | RDKit | |
| Molar Refractivity | 34.665200000000006 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 246.847967156 g/mol | RDKit |
| Boiling Point | 121 °C @ 19 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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0 ppm
| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
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MW = 248.86 g/mol. Edit any field — others recompute live.
