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4-(4-Chlorophenyl)-3-Buten-2-One
CAS: 3160-40-5 | C10H9ClO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
3160-40-5
Molecular Formula:
C10H9ClO
Molecular Mass:
180.63 g/mol
Names and Synonyms:
4-(4-Chlorophenyl)-3-Buten-2-One
3-Buten-2-one, 4-(4-chlorophenyl)-
3-Buten-2-one, 4-(p-chlorophenyl)-
4-(4-Chlorophenyl)-3-buten-2-one
(p-Chlorobenzylidene)acetone
(4-Chlorobenzylidene)acetone
4-(p-Chlorophenyl)-3-buten-2-one
4-Chlorobenzalacetone
p-Chlorobenzalacetone
4′-Chlorobenzylideneacetone
NSC 87353
1-(p-Chlorophenyl)-1-buten-3-one
Identifiers:
SMILES:
CC(=O)C=Cc1ccc(Cl)cc1
InChI:
InChI=1S/C10H9ClO/c1-8(12)2-3-9-4-6-10(11)7-5-9/h2-7H,1H3
Key Properties
Melting Point
50-50.5 °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 | 180.63 g/mol | CAS Common Chemistry |
| 180.634 g/mol | RDKit | |
| 180.034192588 g/mol | RDKit | |
| Canonical SMILES | O=C(C=CC1=CC=C(Cl)C=C1)C | CAS Common Chemistry |
| InChI | InChI=1S/C10H9ClO/c1-8(12)2-3-9-4-6-10(11)7-5-9/h2-7H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=UUKRKWJGNHNTRG-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 50-50.5 °C | CAS Common Chemistry |
| Name | 4-(4-Chlorophenyl)-3-buten-2-one | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 17.07 Ų | RDKit |
| LogP | 2.9422000000000015 | RDKit |
| Molar Refractivity | 51.16700000000002 | RDKit |
