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1,3-Dibromo-2-Propanol
CAS: 96-21-9 | C3H6Br2O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
96-21-9
Molecular Formula:
C3H6Br2O
Molecular Mass:
217.89 g/mol
Names and Synonyms:
1,3-Dibromo-2-Propanol
2-Propanol, 1,3-dibromo-
1,3-Dibromo-2-propanol
α,γ-Dibromohydrin
1,3-Dibromo-2-hydroxypropane
α-Dibromohydrin
Glycerol 1,3-dibromohydrin
Glycerol α,γ-dibromohydrin
1,3-Dibromohydrin
2-Hydroxy-1,3-dibromopropane
1,3-Dibromopropanol
NSC 636
Identifiers:
SMILES:
OC(CBr)CBr
InChI:
InChI=1S/C3H6Br2O/c4-1-3(6)2-5/h3,6H,1-2H2
Key Properties
Boiling Point
103-106 °C @ Press: 15 Torr
CAS Common Chemistry
Melting Point
103-106 °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 | 217.89 g/mol | CAS Common Chemistry |
| 217.88799999999998 g/mol | RDKit | |
| 215.878539012 g/mol | RDKit | |
| Boiling Point | 103-106 °C @ Press: 15 Torr | CAS Common Chemistry |
| Canonical SMILES | BrCC(O)CBr | CAS Common Chemistry |
| InChI | InChI=1S/C3H6Br2O/c4-1-3(6)2-5/h3,6H,1-2H2 | CAS Common Chemistry |
| InChI Key | InChIKey=KIHQZLPHVZKELA-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 103-106 °C | CAS Common Chemistry |
| Name | 1,3-Dibromo-2-propanol | CAS Common Chemistry |
| Heavy Atom Count | 6 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 20.23 Ų | RDKit |
| LogP | 1.1371 | RDKit |
| Molar Refractivity | 33.5948 | RDKit |
