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Molecule
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
Identifiers
CAS Registry Number
10027-07-3
SMILES
O=C(Cl)CCCCCCC(=O)Cl
InChI Key
PUIBKAHUQOOLSW-UHFFFAOYSA-N
InChI
InChI=1S/C8H12Cl2O2/c9-7(11)5-3-1-2-4-6-8(10)12/h1-6H2
Names and Synonyms
- Suberoyl Chloride Common Name
- Octanedioyl dichloride Synonym
- Suberoyl chloride Synonym
- Suberyl chloride Synonym
- Suberic chloride Synonym
- Octanedioyl chloride Synonym
- Suberoyl dichloride Synonym
- Suberyl dichloride Synonym
- Suberic dichloride Synonym
- Suberic acid dichloride Synonym
- 1,6-Hexanedicarbonyl chloride Synonym
- Subaric dichloride Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 211.09 g/mol | CAS Common Chemistry |
| 211.088 g/mol | RDKit | |
| 211.082 g/mol | chempirical lib | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Suberoyl_chloride | 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 |
| 2.8578 | RDKit | |
| Molar Refractivity | 49.422000000000025 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.75 | RDKit |
| Exact Mass | 210.021434984 g/mol | RDKit |
| Boiling Point | 210-220 °C @ 11 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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2
1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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| 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 = 211.09 g/mol. Edit any field — others recompute live.
