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Molecule
Rel-(2R,3R)-2,3-Dibromo-1,4-Butanediol
CAS: 1947-58-6 · C4H8Br2O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 1947-58-6
- Molecular Formula
- C4H8Br2O2
- Molecular Mass
- 247.91 g/mol
Identifiers
CAS Registry Number
1947-58-6
SMILES
OC[C@H](Br)[C@@H](Br)CO
InChI Key
OXYNQEOLHRWEPE-SEFKMRKONA-N
InChI
InChI=1/C4H8Br2O2/c5-3(1-7)4(6)2-8/h3-4,7-8H,1-2H2/t3-,4-/s2
Names and Synonyms
- Rel-(2R,3R)-2,3-Dibromo-1,4-Butanediol Systematic Name
- 1,4-Butanediol, 2,3-dibromo-, (2R,3R)-rel- Synonym
- 1,4-Butanediol, 2,3-dibromo-, (R*,R*)-(±)- Synonym
- 1,4-Butanediol, 2,3-dibromo-, (R*,R*)- Synonym
- rel-(2R,3R)-2,3-Dibromo-1,4-butanediol Synonym
- rac-2,3-Dibromobutane-1,4-diol Synonym
- 2,3-Dibromo-2,3-dideoxy-dl-threitol Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 247.91 g/mol | CAS Common Chemistry |
| 247.914 g/mol | RDKit | |
| Canonical SMILES | BrC(CO)C(Br)CO | CAS Common Chemistry |
| InChI | InChI=1/C4H8Br2O2/c5-3(1-7)4(6)2-8/h3-4,7-8H,1-2H2/t3-,4-/s2 | CAS Common Chemistry |
| InChI Key | InChIKey=OXYNQEOLHRWEPE-SEFKMRKONA-N | CAS Common Chemistry |
| Name | rel-(2R,3R)-2,3-Dibromo-1,4-butanediol | CAS Common Chemistry |
| Heavy Atom Count | 8 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 40.46 Ų | RDKit |
| LogP | 0.49800000000000005 | RDKit |
| 0.498 | RDKit | |
| Molar Refractivity | 39.60160000000001 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 245.889103696 g/mol | RDKit |
| Boiling Point | 33.5-34.0 °C @ 0.8 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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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 = 247.91 g/mol. Edit any field — others recompute live.
