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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
Names and Synonyms:
1,11-Dibromoundecane
Undecane, 1,11-dibromo-
1,11-Dibromoundecane
Identifiers:
SMILES:
BrCCCCCCCCCCCBr
InChI:
InChI=1S/C11H22Br2/c12-10-8-6-4-2-1-3-5-7-9-11-13/h1-11H2
Key Properties
Boiling Point
170-175 °C @ Press: 15 Torr
CAS Common Chemistry
Melting Point
166 °C
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 | 314.11 g/mol | CAS Common Chemistry |
| 314.1049999999999 g/mol | RDKit | |
| 312.008824904 g/mol | RDKit | |
| Boiling Point | 170-175 °C @ Press: 15 Torr | CAS Common Chemistry |
| 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 |
| Molar Refractivity | 69.14100000000005 | RDKit |
