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Molecule
Tribromoethanol
CAS: 75-80-9 · C2H3Br3O
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 75-80-9
- Molecular Formula
- C2H3Br3O
- Molecular Mass
- 282.76 g/mol
Identifiers
CAS Registry Number
75-80-9
SMILES
OCC(Br)(Br)Br
InChI Key
YFDSDPIBEUFTMI-UHFFFAOYSA-N
InChI
InChI=1S/C2H3Br3O/c3-2(4,5)1-6/h6H,1H2
Names and Synonyms
- Tribromoethanol Common Name
- Ethanol, 2,2,2-tribromo- Synonym
- 2,2,2-Tribromoethanol Synonym
- Bromethol Synonym
- Avertin Synonym
- Ethobrom Synonym
- Narcolan Synonym
- Narkolan Synonym
- 2,2,2-Tribromoethyl alcohol Synonym
- Tribromoethanol Synonym
- β-Tribromoethanol Synonym
- Rectanol Synonym
- Basibrol Synonym
- Ethobrome Synonym
- Narcotyl Synonym
- NSC 2189 Synonym
- 2,2,2-Tribromoethan-1-ol Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 282.76 g/mol | CAS Common Chemistry |
| 282.757 g/mol | RDKit | |
| Boiling Point | 92-93 °C | CAS Common Chemistry |
| Canonical SMILES | BrC(Br)(Br)CO | CAS Common Chemistry |
| InChI | InChI=1S/C2H3Br3O/c3-2(4,5)1-6/h6H,1H2 | CAS Common Chemistry |
| InChI Key | InChIKey=YFDSDPIBEUFTMI-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 81 °C | CAS Common Chemistry |
| Name | Tribromoethanol | CAS Common Chemistry |
| Heavy Atom Count | 6 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 20.23 Ų | RDKit |
| LogP | 1.8172000000000001 | RDKit |
| 1.8172 | RDKit | |
| Molar Refractivity | 36.59780000000001 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 279.77340101600004 g/mol | RDKit |
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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20
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| 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 = 282.76 g/mol. Edit any field — others recompute live.
