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Molecule
2-Bromoethanol
CAS: 540-51-2 · C2H5BrO
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 540-51-2
- Molecular Formula
- C2H5BrO
- Molecular Mass
- 124.96 g/mol
Identifiers
CAS Registry Number
540-51-2
SMILES
OCCBr
InChI Key
LDLCZOVUSADOIV-UHFFFAOYSA-N
InChI
InChI=1S/C2H5BrO/c3-1-2-4/h4H,1-2H2
Names and Synonyms
- 2-Bromoethanol Systematic Name
- Ethanol, 2-bromo- Synonym
- 2-Bromoethanol Synonym
- Glycol bromohydrin Synonym
- Ethylene bromohydrin Synonym
- 2-Hydroxyethyl bromide Synonym
- 1-Bromo-2-ethanol Synonym
- β-Bromoethanol Synonym
- 1-Bromo-2-hydroxyethane Synonym
- 2-Bromoethyl alcohol Synonym
- NSC 2869 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 124.96 g/mol | CAS Common Chemistry |
| 124.965 g/mol | RDKit | |
| Density | 1.79 g/cm³ | CAS Common Chemistry |
| 1.7902 g/cm3 @ 40 °C | CAS Common Chemistry | |
| Boiling Point | 150 °C | CAS Common Chemistry |
| Canonical SMILES | BrCCO | CAS Common Chemistry |
| InChI | InChI=1S/C2H5BrO/c3-1-2-4/h4H,1-2H2 | CAS Common Chemistry |
| InChI Key | InChIKey=LDLCZOVUSADOIV-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2-Bromoethanol | CAS Common Chemistry |
| Heavy Atom Count | 4 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 20.23 Ų | RDKit |
| LogP | 0.3736 | RDKit |
| Molar Refractivity | 20.879799999999996 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 123.95237688 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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120
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40
20
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.
External Resources
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MW = 124.96 g/mol; density = 1.790 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C2H5BrO.
