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Molecule
1,10-Dibromodecane
CAS: 4101-68-2 · C10H20Br2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 4101-68-2
- Molecular Formula
- C10H20Br2
- Molecular Mass
- 300.08 g/mol
Identifiers
CAS Registry Number
4101-68-2
SMILES
BrCCCCCCCCCCBr
InChI Key
GTQHJCOHNAFHRE-UHFFFAOYSA-N
InChI
InChI=1S/C10H20Br2/c11-9-7-5-3-1-2-4-6-8-10-12/h1-10H2
Names and Synonyms
- 1,10-Dibromodecane Systematic Name
- Decane, 1,10-dibromo- Synonym
- 1,10-Dibromodecane Synonym
- Decamethylene dibromide Synonym
- α,ω-Dibromodecane Synonym
- NSC 6086 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 300.08 g/mol | CAS Common Chemistry |
| 300.0779999999999 g/mol | RDKit | |
| 300.078 g/mol | RDKit | |
| Boiling Point | 161 °C | CAS Common Chemistry |
| Canonical SMILES | BrCCCCCCCCCCBr | CAS Common Chemistry |
| InChI | InChI=1S/C10H20Br2/c11-9-7-5-3-1-2-4-6-8-10-12/h1-10H2 | CAS Common Chemistry |
| InChI Key | InChIKey=GTQHJCOHNAFHRE-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 28 °C | CAS Common Chemistry |
| Name | 1,10-Dibromodecane | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 0 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 9 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 0.0 Ų | RDKit |
| LogP | 4.897000000000004 | RDKit |
| 4.897 | RDKit | |
| Molar Refractivity | 64.52400000000004 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 297.99317484 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 = 300.08 g/mol. Edit any field — others recompute live.
