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Azelaoyl Chloride
CAS: 123-98-8 | C9H14Cl2O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
123-98-8
Molecular Formula:
C9H14Cl2O2
Molecular Mass:
225.11 g/mol
Names and Synonyms:
Azelaoyl Chloride
Nonanedioyl dichloride
Azelaoyl chloride
Azelaic acid chloride
Azelaoyl dichloride
Nonanedioyl chloride
Azelaic acid dichloride
Nonanedioic dichloride
NSC 519866
Azelaoyl acid dichloride
Azelaic dichloride
Identifiers:
SMILES:
O=C(Cl)CCCCCCCC(=O)Cl
InChI:
InChI=1S/C9H14Cl2O2/c10-8(12)6-4-2-1-3-5-7-9(11)13/h1-7H2
Key Properties
Boiling Point
153-157 °C @ Press: 6.5 Torr
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 | 225.11 g/mol | CAS Common Chemistry |
| 225.11499999999998 g/mol | RDKit | |
| 224.037085048 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Azelaoyl_chloride | CAS Common Chemistry |
| Boiling Point | 153-157 °C @ Press: 6.5 Torr | CAS Common Chemistry |
| Canonical SMILES | O=C(Cl)CCCCCCCC(=O)Cl | CAS Common Chemistry |
| InChI | InChI=1S/C9H14Cl2O2/c10-8(12)6-4-2-1-3-5-7-9(11)13/h1-7H2 | CAS Common Chemistry |
| InChI Key | InChIKey=HGEVGSTXQGZPCL-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Nonanedioyl dichloride | CAS Common Chemistry |
| Azelaoyl chloride | CAS Common Chemistry | |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 8 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 34.14 Ų | RDKit |
| LogP | 3.2479000000000022 | RDKit |
| Molar Refractivity | 54.03900000000003 | RDKit |
