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1,3-Dibromobutane
CAS: 107-80-2 | C4H8Br2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
107-80-2
Molecular Formula:
C4H8Br2
Molecular Mass:
215.92 g/mol
Names and Synonyms:
1,3-Dibromobutane
Butane, 1,3-dibromo-
1,3-Dibromobutane
(±)-1,3-Dibromobutane
Identifiers:
SMILES:
CC(Br)CCBr
InChI:
InChI=1S/C4H8Br2/c1-4(6)2-3-5/h4H,2-3H2,1H3
Key Properties
Boiling Point
174 °C
CAS Common Chemistry
Density
1.79 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 | 215.92 g/mol | CAS Common Chemistry |
| 215.916 g/mol | RDKit | |
| 213.899274456 g/mol | RDKit | |
| Density | 1.79 g/cm³ | CAS Common Chemistry |
| 1.7904 g/cm3 @ Temp: 20 °C | CAS Common Chemistry | |
| Boiling Point | 174 °C | CAS Common Chemistry |
| Canonical SMILES | BrCCC(Br)C | CAS Common Chemistry |
| InChI | InChI=1S/C4H8Br2/c1-4(6)2-3-5/h4H,2-3H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=XZNGUVQDFJHPLU-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1,3-Dibromobutane | CAS Common Chemistry |
| Heavy Atom Count | 6 | RDKit |
| Hydrogen Bond Acceptors | 0 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 0.0 Ų | RDKit |
| LogP | 2.554800000000001 | RDKit |
| Molar Refractivity | 36.800000000000004 | RDKit |
