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Tribromoethanol
CAS: 75-80-9 | C2H3Br3O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
75-80-9
Molecular Formula:
C2H3Br3O
Molecular Mass:
282.76 g/mol
Names and Synonyms:
Tribromoethanol
Ethanol, 2,2,2-tribromo-
2,2,2-Tribromoethanol
Bromethol
Avertin
Ethobrom
Narcolan
Narkolan
2,2,2-Tribromoethyl alcohol
Tribromoethanol
β-Tribromoethanol
Rectanol
Basibrol
Ethobrome
Narcotyl
NSC 2189
2,2,2-Tribromoethan-1-ol
Identifiers:
SMILES:
OCC(Br)(Br)Br
InChI:
InChI=1S/C2H3Br3O/c3-2(4,5)1-6/h6H,1H2
Key Properties
Boiling Point
92-93 °C
CAS Common Chemistry
Melting Point
81 °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 | 282.76 g/mol | CAS Common Chemistry |
| 282.757 g/mol | RDKit | |
| 279.77340101600004 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 |
| Molar Refractivity | 36.59780000000001 | RDKit |
