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Molecule
2,3-Dibromo-1-Propanol
CAS: 96-13-9 · C3H6Br2O
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 96-13-9
- Molecular Formula
- C3H6Br2O
- Molecular Mass
- 217.89 g/mol
Identifiers
CAS Registry Number
96-13-9
SMILES
OCC(Br)CBr
InChI Key
QWVCIORZLNBIIC-UHFFFAOYSA-N
InChI
InChI=1S/C3H6Br2O/c4-1-3(5)2-6/h3,6H,1-2H2
Names and Synonyms
- 2,3-Dibromo-1-Propanol Systematic Name
- 1-Propanol, 2,3-dibromo- Synonym
- 2,3-Dibromo-1-propanol Synonym
- 2,3-Dibromopropyl alcohol Synonym
- 1,2-Dibromopropan-3-ol Synonym
- Brominex 257 Synonym
- DBP (flame retardant) Synonym
- DBP Synonym
- NSC 6203 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 | |
| Density | 2.12 g/cm³ | CAS Common Chemistry |
| 2.120 g/cm3 @ 20 °C | CAS Common Chemistry | |
| Boiling Point | 219 °C | CAS Common Chemistry |
| Canonical SMILES | BrCC(Br)CO | CAS Common Chemistry |
| InChI | InChI=1S/C3H6Br2O/c4-1-3(5)2-6/h3,6H,1-2H2 | CAS Common Chemistry |
| InChI Key | InChIKey=QWVCIORZLNBIIC-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2,3-Dibromo-1-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 |
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 = 217.89 g/mol; density = 2.120 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C3H6Br2O.
