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Molecule
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
Identifiers
CAS Registry Number
693-67-4
SMILES
CCCCCCCCCCCBr
InChI Key
IKPSIIAXIDAQLG-UHFFFAOYSA-N
InChI
InChI=1S/C11H23Br/c1-2-3-4-5-6-7-8-9-10-11-12/h2-11H2,1H3
Names and Synonyms
- 1-Bromoundecane Systematic Name
- Undecane, 1-bromo- Synonym
- 1-Bromoundecane Synonym
- Undecyl bromide Synonym
- n-Undecyl bromide Synonym
- 1-Undecyl bromide Synonym
- 1-Bromo-n-undecane Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 235.21 g/mol | CAS Common Chemistry |
| 235.20899999999997 g/mol | RDKit | |
| 235.209 g/mol | RDKit | |
| Density | 1.05 g/cm³ | CAS Common Chemistry |
| 1.0521 g/cm3 @ 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 |
| 4.9121 | RDKit | |
| 5.3 | chempirical lib | |
| Molar Refractivity | 61.02100000000005 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 234.098312836 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 = 235.21 g/mol; density = 1.050 g/mL. Edit any field — others recompute live.
