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Molecule
Sebacoyl Chloride
CAS: 111-19-3 · C10H16Cl2O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 111-19-3
- Molecular Formula
- C10H16Cl2O2
- Molecular Mass
- 239.14 g/mol
Identifiers
CAS Registry Number
111-19-3
SMILES
O=C(Cl)CCCCCCCCC(=O)Cl
InChI Key
WMPOZLHMGVKUEJ-UHFFFAOYSA-N
InChI
InChI=1S/C10H16Cl2O2/c11-9(13)7-5-3-1-2-4-6-8-10(12)14/h1-8H2
Names and Synonyms
- Sebacoyl Chloride Synonym
- Decanedioyl dichloride Synonym
- Sebacoyl chloride Synonym
- Sebacoyl dichloride Synonym
- Sebacyl chloride Synonym
- Decanedioyl chloride Synonym
- Sebacic acid dichloride Synonym
- Sebacic acid chloride Synonym
- Sebacic dichloride Synonym
- Decanedioic dichloride Synonym
- Decanedioic acid dichloride Synonym
- NSC 56763 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 239.14 g/mol | CAS Common Chemistry |
| 239.14199999999997 g/mol | RDKit | |
| 239.142 g/mol | RDKit | |
| 239.136 g/mol | chempirical lib | |
| Density | 1.14 g/cm³ | CAS Common Chemistry |
| 1.1375 g/cm3 @ 0 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Sebacoyl_chloride | CAS Common Chemistry |
| Canonical SMILES | O=C(Cl)CCCCCCCCC(=O)Cl | CAS Common Chemistry |
| InChI | InChI=1S/C10H16Cl2O2/c11-9(13)7-5-3-1-2-4-6-8-10(12)14/h1-8H2 | CAS Common Chemistry |
| InChI Key | InChIKey=WMPOZLHMGVKUEJ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | -2.5 °C | CAS Common Chemistry |
| Name | Sebacoyl chloride | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 9 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 34.14 Ų | RDKit |
| LogP | 3.6380000000000026 | RDKit |
| 3.638 | RDKit | |
| Molar Refractivity | 58.656000000000034 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.8 | RDKit |
| Exact Mass | 238.052735112 g/mol | RDKit |
| Boiling Point | 152 °C @ 12 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 = 239.14 g/mol; density = 1.140 g/mL. Edit any field — others recompute live.
