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Rel-(2R,3R)-2,3-Dibromo-1,4-Butanediol
CAS: 1947-58-6 | C4H8Br2O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1947-58-6
Molecular Formula:
C4H8Br2O2
Molecular Mass:
247.91 g/mol
Names and Synonyms:
Rel-(2R,3R)-2,3-Dibromo-1,4-Butanediol
1,4-Butanediol, 2,3-dibromo-, (2R,3R)-rel-
1,4-Butanediol, 2,3-dibromo-, (R*,R*)-(±)-
1,4-Butanediol, 2,3-dibromo-, (R*,R*)-
rel-(2R,3R)-2,3-Dibromo-1,4-butanediol
rac-2,3-Dibromobutane-1,4-diol
2,3-Dibromo-2,3-dideoxy-dl-threitol
Identifiers:
SMILES:
OC[C@H](Br)[C@@H](Br)CO
InChI:
InChI=1/C4H8Br2O2/c5-3(1-7)4(6)2-8/h3-4,7-8H,1-2H2/t3-,4-/s2
Key Properties
Boiling Point
33.5-34.0 °C @ Press: 0.8 Torr
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 | 247.91 g/mol | CAS Common Chemistry |
| 247.914 g/mol | RDKit | |
| 245.889103696 g/mol | RDKit | |
| Boiling Point | 33.5-34.0 °C @ Press: 0.8 Torr | CAS Common Chemistry |
| 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 |
| Molar Refractivity | 39.60160000000001 | RDKit |
