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Molecule
4-Phenylphenacyl Chloride
CAS: 635-84-7 · C14H11ClO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 635-84-7
- Molecular Formula
- C14H11ClO
- Molecular Mass
- 230.69 g/mol
Identifiers
CAS Registry Number
635-84-7
SMILES
O=C(CCl)c1ccc(-c2ccccc2)cc1
InChI Key
IQEIGQFNDLINOT-UHFFFAOYSA-N
InChI
InChI=1S/C14H11ClO/c15-10-14(16)13-8-6-12(7-9-13)11-4-2-1-3-5-11/h1-9H,10H2
Names and Synonyms
- 4-Phenylphenacyl Chloride Systematic Name
- Ethanone, 1-[1,1′-biphenyl]-4-yl-2-chloro- Synonym
- Acetophenone, 2-chloro-4′-phenyl- Synonym
- 1-[1,1′-Biphenyl]-4-yl-2-chloroethanone Synonym
- p-Phenylphenacyl chloride Synonym
- 2-Chloro-4′-phenylacetophenone Synonym
- 4-Phenylphenacyl chloride Synonym
- 4-(2-Chloroacetyl)biphenyl Synonym
- NSC 41668 Synonym
- 4-(Chloroacetyl)biphenyl Synonym
- 1-Biphenyl-4-yl-2-chloroethanone Synonym
- 2-Chloro-1-(4-phenylphenyl)ethan-1-one Synonym
- 2-Chloro-1-(4-phenylphenyl)ethanone 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(C=1C=CC(=CC1)C=2C=CC=CC2)CCl | CAS Common Chemistry |
| InChI | InChI=1S/C14H11ClO/c15-10-14(16)13-8-6-12(7-9-13)11-4-2-1-3-5-11/h1-9H,10H2 | CAS Common Chemistry |
| InChI Key | InChIKey=IQEIGQFNDLINOT-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 124-126 °C | CAS Common Chemistry |
| Name | 4-Phenylphenacyl 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 | 3.775100000000002 | RDKit |
| 3.7751 | RDKit | |
| Molar Refractivity | 66.92850000000003 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 |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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200 ppm
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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.
