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Molecule
1,11-Dibromoundecane
CAS: 16696-65-4 · C11H22Br2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 16696-65-4
- Molecular Formula
- C11H22Br2
- Molecular Mass
- 314.11 g/mol
Identifiers
CAS Registry Number
16696-65-4
SMILES
BrCCCCCCCCCCCBr
InChI Key
SIBVHGAPHVRHMJ-UHFFFAOYSA-N
InChI
InChI=1S/C11H22Br2/c12-10-8-6-4-2-1-3-5-7-9-11-13/h1-11H2
Names and Synonyms
- 1,11-Dibromoundecane Systematic Name
- Undecane, 1,11-dibromo- Synonym
- 1,11-Dibromoundecane Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 314.11 g/mol | CAS Common Chemistry |
| 314.1049999999999 g/mol | RDKit | |
| 314.105 g/mol | RDKit | |
| Canonical SMILES | BrCCCCCCCCCCCBr | CAS Common Chemistry |
| InChI | InChI=1S/C11H22Br2/c12-10-8-6-4-2-1-3-5-7-9-11-13/h1-11H2 | CAS Common Chemistry |
| InChI Key | InChIKey=SIBVHGAPHVRHMJ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 166 °C | CAS Common Chemistry |
| Name | 1,11-Dibromoundecane | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 0 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 10 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 0.0 Ų | RDKit |
| LogP | 5.287100000000004 | RDKit |
| 5.2871 | RDKit | |
| Molar Refractivity | 69.14100000000005 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 312.008824904 g/mol | RDKit |
| Boiling Point | 170-175 °C @ 15 Torr | CAS Common Chemistry |
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 = 314.11 g/mol. Edit any field — others recompute live.
