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Suberoyl Chloride
CAS: 10027-07-3 | C8H12Cl2O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
10027-07-3
Molecular Formula:
C8H12Cl2O2
Molecular Mass:
211.09 g/mol
Names and Synonyms:
Suberoyl Chloride
Octanedioyl dichloride
Suberoyl chloride
Suberyl chloride
Suberic chloride
Octanedioyl chloride
Suberoyl dichloride
Suberyl dichloride
Suberic dichloride
Suberic acid dichloride
1,6-Hexanedicarbonyl chloride
Subaric dichloride
Identifiers:
SMILES:
O=C(Cl)CCCCCCC(=O)Cl
InChI:
InChI=1S/C8H12Cl2O2/c9-7(11)5-3-1-2-4-6-8(10)12/h1-6H2
Key Properties
Boiling Point
210-220 °C @ Press: 11 Torr
CAS Common Chemistry
Melting Point
61-62 °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 | 211.09 g/mol | CAS Common Chemistry |
| 211.088 g/mol | RDKit | |
| 210.021434984 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Suberoyl_chloride | CAS Common Chemistry |
| Boiling Point | 210-220 °C @ Press: 11 Torr | CAS Common Chemistry |
| Canonical SMILES | O=C(Cl)CCCCCCC(=O)Cl | CAS Common Chemistry |
| InChI | InChI=1S/C8H12Cl2O2/c9-7(11)5-3-1-2-4-6-8(10)12/h1-6H2 | CAS Common Chemistry |
| InChI Key | InChIKey=PUIBKAHUQOOLSW-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 61-62 °C | CAS Common Chemistry |
| Name | Octanedioyl dichloride | CAS Common Chemistry |
| Suberoyl chloride | CAS Common Chemistry | |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 7 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 34.14 Ų | RDKit |
| LogP | 2.857800000000001 | RDKit |
| Molar Refractivity | 49.422000000000025 | RDKit |
