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Molecule
Diphenylacetyl Chloride
CAS: 1871-76-7 · C14H11ClO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 1871-76-7
- Molecular Formula
- C14H11ClO
- Molecular Mass
- 230.69 g/mol
Identifiers
CAS Registry Number
1871-76-7
SMILES
O=C(Cl)C(c1ccccc1)c1ccccc1
InChI Key
MSYLETHDEIJMAF-UHFFFAOYSA-N
InChI
InChI=1S/C14H11ClO/c15-14(16)13(11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-10,13H
Names and Synonyms
- Diphenylacetyl Chloride Common Name
- Benzeneacetyl chloride, α-phenyl- Synonym
- Acetyl chloride, diphenyl- Synonym
- α-Phenylbenzeneacetyl chloride Synonym
- Diphenylacetic acid chloride Synonym
- Diphenylacetyl chloride Synonym
- α,α-Diphenylacetyl chloride Synonym
- 2,2-Diphenylacetyl chloride Synonym
- NSC 120906 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 230.69 g/mol | CAS Common Chemistry |
| 230.69400000000002 g/mol | RDKit | |
| 230.694 g/mol | RDKit | |
| 230.691 g/mol | chempirical lib | |
| Canonical SMILES | O=C(Cl)C(C=1C=CC=CC1)C=2C=CC=CC2 | CAS Common Chemistry |
| InChI | InChI=1S/C14H11ClO/c15-14(16)13(11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-10,13H | CAS Common Chemistry |
| InChI Key | InChIKey=MSYLETHDEIJMAF-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 56.5 °C | CAS Common Chemistry |
| Name | Diphenylacetyl 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 | 3.5839000000000016 | RDKit |
| 3.5839 | RDKit | |
| Molar Refractivity | 65.58700000000003 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 | 175-176 °C @ 17 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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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.
