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2,4-Dibromopentane
CAS: 19398-53-9 | C5H10Br2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
19398-53-9
Molecular Formula:
C5H10Br2
Molecular Mass:
229.94 g/mol
Names and Synonyms:
2,4-Dibromopentane
Pentane, 2,4-dibromo-
2,4-Dibromopentane
Identifiers:
SMILES:
CC(Br)CC(C)Br
InChI:
InChI=1S/C5H10Br2/c1-4(6)3-5(2)7/h4-5H,3H2,1-2H3
Key Properties
Boiling Point
70 °C @ Press: 17 Torr
CAS Common Chemistry
Density
1.63 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 | 229.94 g/mol | CAS Common Chemistry |
| 229.943 g/mol | RDKit | |
| 227.91492452 g/mol | RDKit | |
| Density | 1.63 g/cm³ | CAS Common Chemistry |
| 1.6302 g/cm3 @ Temp: 20 °C | CAS Common Chemistry | |
| Boiling Point | 70 °C @ Press: 17 Torr | CAS Common Chemistry |
| Canonical SMILES | BrC(C)CC(Br)C | CAS Common Chemistry |
| InChI | InChI=1S/C5H10Br2/c1-4(6)3-5(2)7/h4-5H,3H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=KUZOHDYKJXNCSI-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2,4-Dibromopentane | CAS Common Chemistry |
| Heavy Atom Count | 7 | 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 | 2.9433000000000016 | RDKit |
| Molar Refractivity | 41.39500000000002 | RDKit |
