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1-(4-Chlorophenyl)-2-Phenylethanone
CAS: 1889-71-0 | C14H11ClO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1889-71-0
Molecular Formula:
C14H11ClO
Molecular Mass:
230.69 g/mol
Names and Synonyms:
1-(4-Chlorophenyl)-2-Phenylethanone
Ethanone, 1-(4-chlorophenyl)-2-phenyl-
Acetophenone, 4′-chloro-2-phenyl-
1-(4-Chlorophenyl)-2-phenylethanone
Benzyl p-chlorophenyl ketone
4′-Chloro-2-phenylacetophenone
p-Chlorophenyl benzyl ketone
4-Chlorophenyl benzyl ketone
Benzyl 4-chlorophenyl ketone
1-(4-Chlorophenyl)-2-phenyl-1-ethanone
NSC 32891
NSC 99455
Identifiers:
SMILES:
O=C(Cc1ccccc1)c1ccc(Cl)cc1
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
Key Properties
Boiling Point
199-200 °C @ Press: 16 Torr
CAS Common Chemistry
Melting Point
107.5 °C
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 230.69 g/mol | CAS Common Chemistry |
| 230.694 g/mol | RDKit | |
| 230.049842652 g/mol | RDKit | |
| Boiling Point | 199-200 °C @ Press: 16 Torr | CAS Common Chemistry |
| 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 |
| Molar Refractivity | 65.92850000000003 | RDKit |
