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Adipoyl Chloride
CAS: 111-50-2 | C6H8Cl2O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
111-50-2
Molecular Formula:
C6H8Cl2O2
Molecular Mass:
183.03 g/mol
Names and Synonyms:
Adipoyl Chloride
Hexanedioyl dichloride
Adipoyl chloride
Adipic acid dichloride
Adipyl chloride
Adipoyl dichloride
1,4-Bis(chlorocarbonyl)butane
Hexanedioic acid dichloride
Hexanedioic dichloride
Adipyl dichloride
Identifiers:
SMILES:
O=C(Cl)CCCCC(=O)Cl
InChI:
InChI=1S/C6H8Cl2O2/c7-5(9)3-1-2-4-6(8)10/h1-4H2
Key Properties
Boiling Point
126 °C
CAS Common Chemistry
Melting Point
262-264 °C
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 | 183.03 g/mol | CAS Common Chemistry |
| 183.03400000000002 g/mol | RDKit | |
| 181.990134856 g/mol | RDKit | |
| 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 | RDKit |
