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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
Identifiers
CAS Registry Number
3160-40-5
SMILES
CC(=O)C=Cc1ccc(Cl)cc1
InChI Key
UUKRKWJGNHNTRG-UHFFFAOYSA-N
InChI
InChI=1S/C10H9ClO/c1-8(12)2-3-9-4-6-10(11)7-5-9/h2-7H,1H3
Names and Synonyms
- 4-(4-Chlorophenyl)-3-Buten-2-One Systematic Name
- 3-Buten-2-one, 4-(4-chlorophenyl)- Synonym
- 3-Buten-2-one, 4-(p-chlorophenyl)- Synonym
- 4-(4-Chlorophenyl)-3-buten-2-one Synonym
- (p-Chlorobenzylidene)acetone Synonym
- (4-Chlorobenzylidene)acetone Synonym
- 4-(p-Chlorophenyl)-3-buten-2-one Synonym
- 4-Chlorobenzalacetone Synonym
- p-Chlorobenzalacetone Synonym
- 4′-Chlorobenzylideneacetone Synonym
- NSC 87353 Synonym
- 1-(p-Chlorophenyl)-1-buten-3-one Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 180.63 g/mol | CAS Common Chemistry |
| 180.634 g/mol | RDKit | |
| 180.631 g/mol | chempirical lib | |
| 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 |
| 2.9422 | RDKit | |
| Molar Refractivity | 51.16700000000002 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1 | RDKit |
| Exact Mass | 180.034192588 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
Related
Related molecules
Other compounds with formula C10H9ClO.
