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Molecule
Adipoyl Chloride
CAS: 111-50-2 · C6H8Cl2O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 111-50-2
- Molecular Formula
- C6H8Cl2O2
- Molecular Mass
- 183.03 g/mol
Identifiers
CAS Registry Number
111-50-2
SMILES
O=C(Cl)CCCCC(=O)Cl
InChI Key
PWAXUOGZOSVGBO-UHFFFAOYSA-N
InChI
InChI=1S/C6H8Cl2O2/c7-5(9)3-1-2-4-6(8)10/h1-4H2
Names and Synonyms
- Adipoyl Chloride Common Name
- Hexanedioyl dichloride Synonym
- Adipoyl chloride Synonym
- Adipic acid dichloride Synonym
- Adipyl chloride Synonym
- Adipoyl dichloride Synonym
- 1,4-Bis(chlorocarbonyl)butane Synonym
- Hexanedioic acid dichloride Synonym
- Hexanedioic dichloride Synonym
- Adipyl dichloride Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 183.03 g/mol | CAS Common Chemistry |
| 183.03400000000002 g/mol | RDKit | |
| 183.034 g/mol | RDKit | |
| 183.028 g/mol | chempirical lib | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Adipoyl_chloride | CAS Common Chemistry |
| Boiling Point | 126 °C | CAS Common Chemistry |
| Canonical SMILES | O=C(Cl)CCCCC(=O)Cl | CAS Common Chemistry |
| InChI | InChI=1S/C6H8Cl2O2/c7-5(9)3-1-2-4-6(8)10/h1-4H2 | CAS Common Chemistry |
| InChI Key | InChIKey=PWAXUOGZOSVGBO-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 262-264 °C | CAS Common Chemistry |
| Name | Adipoyl chloride | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 34.14 Ų | RDKit |
| LogP | 2.0776 | RDKit |
| Molar Refractivity | 40.18800000000002 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.6667 | RDKit |
| 0.67 | chempirical lib | |
| Exact Mass | 181.990134856 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 = 183.03 g/mol. Edit any field — others recompute live.
