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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
Names and Synonyms:
2-Chloro-1-(4-Methylphenyl)Ethanone
Ethanone, 2-chloro-1-(4-methylphenyl)-
Acetophenone, 2-chloro-4′-methyl-
2-Chloro-1-(4-methylphenyl)ethanone
p-Methylphenacyl chloride
p-Methyl-2-chloroacetophenone
α-Chloro-4′-methylacetophenone
4-Methylphenacyl chloride
2-Chloro-4′-methylacetophenone
4-(2-Chloroacetyl)toluene
Chloromethyl 4-methylphenyl ketone
2-Chloro-1-(4′-methylphenyl)ethanone
Chloromethyl p-tolyl ketone
NSC 41667
2-Chloro-1-(p-tolyl)ethanone
2-Chloro-1-(4-methylphenyl)ethan-1-one
Identifiers:
SMILES:
Cc1ccc(C(=O)CCl)cc1
InChI:
InChI=1S/C9H9ClO/c1-7-2-4-8(5-3-7)9(11)6-10/h2-5H,6H2,1H3
Key Properties
Boiling Point
113 °C @ Press: 4 Torr
CAS Common Chemistry
Melting Point
57-58 °C
CAS Common Chemistry
Density
1.09 g/cm³
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 | 168.62 g/mol | CAS Common Chemistry |
| 168.62300000000002 g/mol | RDKit | |
| 168.034192588 g/mol | RDKit | |
| Density | 1.09 g/cm³ | CAS Common Chemistry |
| 1.0937 g/cm3 @ Temp: 20 °C | CAS Common Chemistry | |
| Boiling Point | 113 °C @ Press: 4 Torr | 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 |
| Molar Refractivity | 46.22950000000002 | RDKit |
