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Molecule
11-Bromoundecanoic Acid
CAS: 2834-05-1 · C11H21BrO2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 2834-05-1
- Molecular Formula
- C11H21BrO2
- Molecular Mass
- 265.19 g/mol
Identifiers
CAS Registry Number
2834-05-1
SMILES
O=C(O)CCCCCCCCCCBr
InChI Key
IUDGNRWYNOEIKF-UHFFFAOYSA-N
InChI
InChI=1S/C11H21BrO2/c12-10-8-6-4-2-1-3-5-7-9-11(13)14/h1-10H2,(H,13,14)
Names and Synonyms
- 11-Bromoundecanoic Acid Systematic Name
- Undecanoic acid, 11-bromo- Synonym
- 11-Bromoundecanoic acid Synonym
- ω-Bromoundecanoic acid Synonym
- NSC 14781 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 265.19 g/mol | CAS Common Chemistry |
| 265.1909999999999 g/mol | RDKit | |
| 265.191 g/mol | RDKit | |
| Canonical SMILES | O=C(O)CCCCCCCCCCBr | CAS Common Chemistry |
| InChI | InChI=1S/C11H21BrO2/c12-10-8-6-4-2-1-3-5-7-9-11(13)14/h1-10H2,(H,13,14) | CAS Common Chemistry |
| InChI Key | InChIKey=IUDGNRWYNOEIKF-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 57 °C | CAS Common Chemistry |
| Name | 11-Bromoundecanoic acid | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 10 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 37.3 Ų | RDKit |
| LogP | 3.9768000000000034 | RDKit |
| 3.9768 | RDKit | |
| Molar Refractivity | 62.98280000000005 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.9091 | RDKit |
| 0.91 | chempirical lib | |
| Exact Mass | 264.072492012 g/mol | RDKit |
| Boiling Point | 173-174 °C @ 2 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 = 265.19 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C11H21BrO2.
