Back to Search
1-Bromoundecane
CAS: 693-67-4 | C11H23Br
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
693-67-4
Molecular Formula:
C11H23Br
Molecular Mass:
235.21 g/mol
Names and Synonyms:
1-Bromoundecane
Undecane, 1-bromo-
1-Bromoundecane
Undecyl bromide
n-Undecyl bromide
1-Undecyl bromide
1-Bromo-n-undecane
Identifiers:
SMILES:
CCCCCCCCCCCBr
InChI:
InChI=1S/C11H23Br/c1-2-3-4-5-6-7-8-9-10-11-12/h2-11H2,1H3
Key Properties
Boiling Point
137-138 °C
CAS Common Chemistry
Melting Point
-9 °C
CAS Common Chemistry
Density
1.05 g/cm³
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 | 235.21 g/mol | CAS Common Chemistry |
| 235.20899999999997 g/mol | RDKit | |
| 234.098312836 g/mol | RDKit | |
| Density | 1.05 g/cm³ | CAS Common Chemistry |
| 1.0521 g/cm3 @ Temp: 20 °C | CAS Common Chemistry | |
| Boiling Point | 137-138 °C | CAS Common Chemistry |
| Canonical SMILES | BrCCCCCCCCCCC | CAS Common Chemistry |
| InChI | InChI=1S/C11H23Br/c1-2-3-4-5-6-7-8-9-10-11-12/h2-11H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=IKPSIIAXIDAQLG-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | -9 °C | CAS Common Chemistry |
| Name | 1-Bromoundecane | 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 | 4.912100000000005 | RDKit |
| Molar Refractivity | 61.02100000000005 | RDKit |
