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Molecule
Bromal
CAS: 115-17-3 · C2HBr3O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 115-17-3
- Molecular Formula
- C2HBr3O
- Molecular Mass
- 280.74 g/mol
Identifiers
CAS Registry Number
115-17-3
SMILES
O=CC(Br)(Br)Br
InChI Key
YTGSYRVSBPFKMQ-UHFFFAOYSA-N
InChI
InChI=1S/C2HBr3O/c3-2(4,5)1-6/h1H
Names and Synonyms
- Bromal Synonym
- Acetaldehyde, 2,2,2-tribromo- Synonym
- Bromal Synonym
- Acetaldehyde, tribromo- Synonym
- 2,2,2-Tribromoacetaldehyde Synonym
- Tribromoacetaldehyde Synonym
- NSC 66406 Synonym
- 2,2,2-Tribromoethanal Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 280.74 g/mol | CAS Common Chemistry |
| 280.741 g/mol | RDKit | |
| Density | 2.66 g/cm³ | CAS Common Chemistry |
| 2.66 g/cm3 | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Bromal | CAS Common Chemistry |
| Boiling Point | 174 °C | CAS Common Chemistry |
| Canonical SMILES | O=CC(Br)(Br)Br | CAS Common Chemistry |
| InChI | InChI=1S/C2HBr3O/c3-2(4,5)1-6/h1H | CAS Common Chemistry |
| InChI Key | InChIKey=YTGSYRVSBPFKMQ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | -57.5 °C | CAS Common Chemistry |
| Name | Tribromoacetaldehyde | CAS Common Chemistry |
| Heavy Atom Count | 6 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 17.07 Ų | RDKit |
| LogP | 2.0238000000000005 | RDKit |
| 2.0238 | RDKit | |
| Molar Refractivity | 35.576 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5 | RDKit |
| Exact Mass | 277.75775095200004 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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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.
External Resources
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MW = 280.74 g/mol; density = 2.660 g/mL. Edit any field — others recompute live.
