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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
Names and Synonyms:
4-Phenylphenacyl Chloride
Ethanone, 1-[1,1′-biphenyl]-4-yl-2-chloro-
Acetophenone, 2-chloro-4′-phenyl-
1-[1,1′-Biphenyl]-4-yl-2-chloroethanone
p-Phenylphenacyl chloride
2-Chloro-4′-phenylacetophenone
4-Phenylphenacyl chloride
4-(2-Chloroacetyl)biphenyl
NSC 41668
4-(Chloroacetyl)biphenyl
1-Biphenyl-4-yl-2-chloroethanone
2-Chloro-1-(4-phenylphenyl)ethan-1-one
2-Chloro-1-(4-phenylphenyl)ethanone
Identifiers:
SMILES:
O=C(CCl)c1ccc(-c2ccccc2)cc1
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
Key Properties
Melting Point
124-126 °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 |
| 230.69400000000002 g/mol | RDKit | |
| 230.049842652 g/mol | RDKit | |
| 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 |
| Molar Refractivity | 66.92850000000003 | RDKit |
