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Molecule
1,4-Dibromo-2-Butanol
CAS: 19398-47-1 · C4H8Br2O
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 19398-47-1
- Molecular Formula
- C4H8Br2O
- Molecular Mass
- 231.92 g/mol
Identifiers
CAS Registry Number
19398-47-1
SMILES
OC(CBr)CCBr
InChI Key
PSSRAPMBSMSACN-UHFFFAOYSA-N
InChI
InChI=1S/C4H8Br2O/c5-2-1-4(7)3-6/h4,7H,1-3H2
Names and Synonyms
- 1,4-Dibromo-2-Butanol Systematic Name
- 2-Butanol, 1,4-dibromo- Synonym
- 1,4-Dibromo-2-butanol Synonym
- 2-Hydroxy-1,4-dibromobutane Synonym
- ω,ω′-Dibromobutan-2-ol Synonym
- NSC 84192 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 231.92 g/mol | CAS Common Chemistry |
| 231.91499999999996 g/mol | RDKit | |
| 231.915 g/mol | RDKit | |
| Density | 1.96 g/cm³ | CAS Common Chemistry |
| 1.96 g/cm3 @ 20 °C | CAS Common Chemistry | |
| Canonical SMILES | BrCCC(O)CBr | CAS Common Chemistry |
| InChI | InChI=1S/C4H8Br2O/c5-2-1-4(7)3-6/h4,7H,1-3H2 | CAS Common Chemistry |
| InChI Key | InChIKey=PSSRAPMBSMSACN-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1,4-Dibromo-2-butanol | CAS Common Chemistry |
| Heavy Atom Count | 7 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 20.23 Ų | RDKit |
| LogP | 1.5272000000000001 | RDKit |
| 1.5272 | RDKit | |
| Molar Refractivity | 38.21180000000001 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 229.894189076 g/mol | RDKit |
| Boiling Point | 114-115 °C @ 13 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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20
0 ppm
| 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.
External Resources
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MW = 231.92 g/mol; density = 1.960 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C4H8Br2O.
