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Molecule
2-Chloro-1-(4-Methylphenyl)Ethanone
CAS: 4209-24-9 · C9H9ClO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 4209-24-9
- Molecular Formula
- C9H9ClO
- Molecular Mass
- 168.62 g/mol
Identifiers
CAS Registry Number
4209-24-9
SMILES
Cc1ccc(C(=O)CCl)cc1
InChI Key
HGLJRZYKFVJSEE-UHFFFAOYSA-N
InChI
InChI=1S/C9H9ClO/c1-7-2-4-8(5-3-7)9(11)6-10/h2-5H,6H2,1H3
Names and Synonyms
- 2-Chloro-1-(4-Methylphenyl)Ethanone Systematic Name
- Ethanone, 2-chloro-1-(4-methylphenyl)- Synonym
- Acetophenone, 2-chloro-4′-methyl- Synonym
- 2-Chloro-1-(4-methylphenyl)ethanone Synonym
- p-Methylphenacyl chloride Synonym
- p-Methyl-2-chloroacetophenone Synonym
- α-Chloro-4′-methylacetophenone Synonym
- 4-Methylphenacyl chloride Synonym
- 2-Chloro-4′-methylacetophenone Synonym
- 4-(2-Chloroacetyl)toluene Synonym
- Chloromethyl 4-methylphenyl ketone Synonym
- 2-Chloro-1-(4′-methylphenyl)ethanone Synonym
- Chloromethyl p-tolyl ketone Synonym
- NSC 41667 Synonym
- 2-Chloro-1-(p-tolyl)ethanone Synonym
- 2-Chloro-1-(4-methylphenyl)ethan-1-one Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 168.62 g/mol | CAS Common Chemistry |
| 168.62300000000002 g/mol | RDKit | |
| 168.623 g/mol | RDKit | |
| Density | 1.09 g/cm³ | CAS Common Chemistry |
| 1.0937 g/cm3 @ 20 °C | CAS Common Chemistry | |
| Canonical SMILES | O=C(C1=CC=C(C=C1)C)CCl | CAS Common Chemistry |
| InChI | InChI=1S/C9H9ClO/c1-7-2-4-8(5-3-7)9(11)6-10/h2-5H,6H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=HGLJRZYKFVJSEE-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 57-58 °C | CAS Common Chemistry |
| Name | 2-Chloro-1-(4-methylphenyl)ethanone | CAS Common Chemistry |
| Heavy Atom Count | 11 | 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 | 2.4165200000000002 | RDKit |
| 2.4165 | RDKit | |
| 2.42 | chempirical lib | |
| Molar Refractivity | 46.22950000000002 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2222 | RDKit |
| 0.22 | chempirical lib | |
| Exact Mass | 168.034192588 g/mol | RDKit |
| Boiling Point | 113 °C @ 4 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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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
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MW = 168.62 g/mol; density = 1.090 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C9H9ClO.
