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1,4-Dibromo-2-Butanol
CAS: 19398-47-1 | C4H8Br2O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
19398-47-1
Molecular Formula:
C4H8Br2O
Molecular Mass:
231.92 g/mol
Names and Synonyms:
1,4-Dibromo-2-Butanol
2-Butanol, 1,4-dibromo-
1,4-Dibromo-2-butanol
2-Hydroxy-1,4-dibromobutane
ω,ω′-Dibromobutan-2-ol
NSC 84192
Identifiers:
SMILES:
OC(CBr)CCBr
InChI:
InChI=1S/C4H8Br2O/c5-2-1-4(7)3-6/h4,7H,1-3H2
Key Properties
Boiling Point
114-115 °C @ Press: 13 Torr
CAS Common Chemistry
Density
1.96 g/cm³
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 | 231.92 g/mol | CAS Common Chemistry |
| 231.91499999999996 g/mol | RDKit | |
| 229.894189076 g/mol | RDKit | |
| Density | 1.96 g/cm³ | CAS Common Chemistry |
| 1.96 g/cm3 @ Temp: 20 °C | CAS Common Chemistry | |
| Boiling Point | 114-115 °C @ Press: 13 Torr | 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 |
| Molar Refractivity | 38.21180000000001 | RDKit |
