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Molecule
1,5-Dibromopentane
CAS: 111-24-0 · C5H10Br2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 111-24-0
- Molecular Formula
- C5H10Br2
- Molecular Mass
- 229.94 g/mol
Identifiers
CAS Registry Number
111-24-0
SMILES
BrCCCCCBr
InChI Key
IBODDUNKEPPBKW-UHFFFAOYSA-N
InChI
InChI=1S/C5H10Br2/c6-4-2-1-3-5-7/h1-5H2
Names and Synonyms
- 1,5-Dibromopentane Synonym
- Pentane, 1,5-dibromo- Synonym
- 1,5-Dibromopentane Synonym
- Pentamethylene bromide Synonym
- Pentamethylene dibromide Synonym
- 1,5-Pentanedibromide Synonym
- NSC 5373 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 229.94 g/mol | CAS Common Chemistry |
| 229.94299999999998 g/mol | RDKit | |
| 229.943 g/mol | RDKit | |
| Density | 1.70 g/cm³ | CAS Common Chemistry |
| 1.703 g/cm3 @ 16 °C | CAS Common Chemistry | |
| Boiling Point | 222.3 °C | CAS Common Chemistry |
| Canonical SMILES | BrCCCCCBr | CAS Common Chemistry |
| InChI | InChI=1S/C5H10Br2/c6-4-2-1-3-5-7/h1-5H2 | CAS Common Chemistry |
| InChI Key | InChIKey=IBODDUNKEPPBKW-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | -39.5 °C | CAS Common Chemistry |
| Name | 1,5-Dibromopentane | CAS Common Chemistry |
| Heavy Atom Count | 7 | RDKit |
| Hydrogen Bond Acceptors | 0 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 0.0 Ų | RDKit |
| LogP | 2.9465000000000012 | RDKit |
| 2.9465 | RDKit | |
| Molar Refractivity | 41.439000000000014 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 227.91492452 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
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MW = 229.94 g/mol; density = 1.700 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C5H10Br2.
