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Molecule
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
Identifiers
CAS Registry Number
123-98-8
SMILES
O=C(Cl)CCCCCCCC(=O)Cl
InChI Key
HGEVGSTXQGZPCL-UHFFFAOYSA-N
InChI
InChI=1S/C9H14Cl2O2/c10-8(12)6-4-2-1-3-5-7-9(11)13/h1-7H2
Names and Synonyms
- Azelaoyl Chloride Common Name
- Nonanedioyl dichloride Synonym
- Azelaoyl chloride Synonym
- Azelaic acid chloride Synonym
- Azelaoyl dichloride Synonym
- Nonanedioyl chloride Synonym
- Azelaic acid dichloride Synonym
- Nonanedioic dichloride Synonym
- NSC 519866 Synonym
- Azelaoyl acid dichloride Synonym
- Azelaic dichloride Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 225.11 g/mol | CAS Common Chemistry |
| 225.11499999999998 g/mol | RDKit | |
| 225.115 g/mol | RDKit | |
| 225.109 g/mol | chempirical lib | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Azelaoyl_chloride | 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 |
| 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 |
| 3.2479 | RDKit | |
| Molar Refractivity | 54.03900000000003 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.7778 | RDKit |
| 0.78 | chempirical lib | |
| Exact Mass | 224.037085048 g/mol | RDKit |
| Boiling Point | 153-157 °C @ 6.5 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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0 ppm
| Shift (ppm) | DEPT | Assignment |
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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 = 225.11 g/mol. Edit any field — others recompute live.
