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Molecule
1,4-Dibromopentane
CAS: 626-87-9 · C5H10Br2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 626-87-9
- Molecular Formula
- C5H10Br2
- Molecular Mass
- 229.94 g/mol
Identifiers
CAS Registry Number
626-87-9
SMILES
CC(Br)CCCBr
InChI Key
CNBFRBXEGGRSPL-UHFFFAOYSA-N
InChI
InChI=1S/C5H10Br2/c1-5(7)3-2-4-6/h5H,2-4H2,1H3
Names and Synonyms
- 1,4-Dibromopentane Synonym
- Pentane, 1,4-dibromo- Synonym
- 1,4-Dibromopentane Synonym
- (RS)-1,4-Dibromopentane Synonym
- NSC 8753 Synonym
- 2,5-Dibromopentane 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 | 1.69 g/cm³ | CAS Common Chemistry |
| 1.687 g/cm3 @ 15 °C | CAS Common Chemistry | |
| Boiling Point | 82 °C | CAS Common Chemistry |
| Canonical SMILES | BrCCCC(Br)C | CAS Common Chemistry |
| InChI | InChI=1S/C5H10Br2/c1-5(7)3-2-4-6/h5H,2-4H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=CNBFRBXEGGRSPL-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | -34.4 °C | CAS Common Chemistry |
| Name | 1,4-Dibromopentane | CAS Common Chemistry |
| Heavy Atom Count | 7 | RDKit |
| Hydrogen Bond Acceptors | 0 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 0.0 Ų | RDKit |
| LogP | 2.9449000000000014 | RDKit |
| 2.9449 | RDKit | |
| Molar Refractivity | 41.417000000000016 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 = 1.690 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C5H10Br2.
