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Molecule
1-(4-Chlorophenyl)-2-Phenylethanone
CAS: 1889-71-0 · C14H11ClO
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 1889-71-0
- Molecular Formula
- C14H11ClO
- Molecular Mass
- 230.69 g/mol
Identifiers
CAS Registry Number
1889-71-0
SMILES
O=C(Cc1ccccc1)c1ccc(Cl)cc1
InChI Key
DXVALSKCLLBZEB-UHFFFAOYSA-N
InChI
InChI=1S/C14H11ClO/c15-13-8-6-12(7-9-13)14(16)10-11-4-2-1-3-5-11/h1-9H,10H2
Names and Synonyms
- 1-(4-Chlorophenyl)-2-Phenylethanone Systematic Name
- Ethanone, 1-(4-chlorophenyl)-2-phenyl- Synonym
- Acetophenone, 4′-chloro-2-phenyl- Synonym
- 1-(4-Chlorophenyl)-2-phenylethanone Synonym
- Benzyl p-chlorophenyl ketone Synonym
- 4′-Chloro-2-phenylacetophenone Synonym
- p-Chlorophenyl benzyl ketone Synonym
- 4-Chlorophenyl benzyl ketone Synonym
- Benzyl 4-chlorophenyl ketone Synonym
- 1-(4-Chlorophenyl)-2-phenyl-1-ethanone Synonym
- NSC 32891 Synonym
- NSC 99455 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(C1=CC=C(Cl)C=C1)CC=2C=CC=CC2 | CAS Common Chemistry |
| InChI | InChI=1S/C14H11ClO/c15-13-8-6-12(7-9-13)14(16)10-11-4-2-1-3-5-11/h1-9H,10H2 | CAS Common Chemistry |
| InChI Key | InChIKey=DXVALSKCLLBZEB-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 107.5 °C | CAS Common Chemistry |
| Name | 1-(4-Chlorophenyl)-2-phenylethanone | 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 | 3.7654000000000023 | RDKit |
| 3.7654 | RDKit | |
| Molar Refractivity | 65.92850000000003 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 |
| Boiling Point | 199-200 °C @ 16 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.
