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Molecule
1,3-Dibromo-2-Propanol
CAS: 96-21-9 · C3H6Br2O
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 96-21-9
- Molecular Formula
- C3H6Br2O
- Molecular Mass
- 217.89 g/mol
Identifiers
CAS Registry Number
96-21-9
SMILES
OC(CBr)CBr
InChI Key
KIHQZLPHVZKELA-UHFFFAOYSA-N
InChI
InChI=1S/C3H6Br2O/c4-1-3(6)2-5/h3,6H,1-2H2
Names and Synonyms
- 1,3-Dibromo-2-Propanol Systematic Name
- 2-Propanol, 1,3-dibromo- Synonym
- 1,3-Dibromo-2-propanol Synonym
- α,γ-Dibromohydrin Synonym
- 1,3-Dibromo-2-hydroxypropane Synonym
- α-Dibromohydrin Synonym
- Glycerol 1,3-dibromohydrin Synonym
- Glycerol α,γ-dibromohydrin Synonym
- 1,3-Dibromohydrin Synonym
- 2-Hydroxy-1,3-dibromopropane Synonym
- 1,3-Dibromopropanol Synonym
- NSC 636 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 217.89 g/mol | CAS Common Chemistry |
| 217.88799999999998 g/mol | RDKit | |
| 217.888 g/mol | RDKit | |
| 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 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 215.878539012 g/mol | RDKit |
| Boiling Point | 103-106 °C @ 15 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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200 ppm
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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 = 217.89 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C3H6Br2O.
