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Molecule
Desyl Chloride
CAS: 447-31-4 · C14H11ClO
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 447-31-4
- Molecular Formula
- C14H11ClO
- Molecular Mass
- 230.69 g/mol
Identifiers
CAS Registry Number
447-31-4
SMILES
O=C(c1ccccc1)C(Cl)c1ccccc1
InChI Key
RXDYOLRABMJTEF-UHFFFAOYSA-N
InChI
InChI=1S/C14H11ClO/c15-13(11-7-3-1-4-8-11)14(16)12-9-5-2-6-10-12/h1-10,13H
Names and Synonyms
- Desyl Chloride Common Name
- Ethanone, 2-chloro-1,2-diphenyl- Synonym
- Acetophenone, 2-chloro-2-phenyl- Synonym
- 2-Chloro-1,2-diphenylethanone Synonym
- Desyl chloride Synonym
- 2-Chloro-2-phenylacetophenone Synonym
- α-Chlorobenzyl phenyl ketone Synonym
- 1,2-Diphenyl-2-chloroethanone Synonym
- α-Chloro-α-phenylacetophenone Synonym
- α-Chlorodeoxybenzoin Synonym
- NSC 2883 Synonym
- 2-Chloro-1,2-diphenylethan-1-one Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 230.69 g/mol | CAS Common Chemistry |
| 230.694 g/mol | RDKit | |
| 230.691 g/mol | chempirical lib | |
| Canonical SMILES | O=C(C=1C=CC=CC1)C(Cl)C=2C=CC=CC2 | CAS Common Chemistry |
| InChI | InChI=1S/C14H11ClO/c15-13(11-7-3-1-4-8-11)14(16)12-9-5-2-6-10-12/h1-10,13H | CAS Common Chemistry |
| InChI Key | InChIKey=RXDYOLRABMJTEF-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 68.5 °C | CAS Common Chemistry |
| Name | Desyl chloride | CAS Common Chemistry |
| Heavy Atom Count | 16 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 17.07 Ų | RDKit |
| LogP | 3.849400000000003 | RDKit |
| 3.8494 | RDKit | |
| Molar Refractivity | 65.80850000000002 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0714 | RDKit |
| 0.07 | chempirical lib | |
| Exact Mass | 230.049842652 g/mol | RDKit |
| Boiling Point | 150 °C @ 0.02 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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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 = 230.69 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C14H11ClO.
