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2-Chloro-1-(4-Methoxyphenyl)Ethanone
CAS: 2196-99-8 | C9H9ClO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
2196-99-8
Molecular Formula:
C9H9ClO2
Molecular Mass:
184.62 g/mol
Names and Synonyms:
2-Chloro-1-(4-Methoxyphenyl)Ethanone
Ethanone, 2-chloro-1-(4-methoxyphenyl)-
Acetophenone, 2-chloro-4′-methoxy-
2-Chloro-1-(4-methoxyphenyl)ethanone
4-Methoxyphenacyl chloride
4′-Methoxy-2-chloroacetophenone
p-Methoxyphenacyl chloride
2-Chloro-4′-methoxyacetophenone
α-Chloro-4-methoxyacetophenone
2-Chloro-1-(4′-methoxyphenyl)ethanone
Chloromethyl 4-methoxyphenyl ketone
NSC 41670
α-Chloro-4′-methoxyacetophenone
α-Chloro-p-methoxyacetophenone
2-Chloro-1-(4-methoxyphenyl)ethan-1-one
Identifiers:
SMILES:
COc1ccc(C(=O)CCl)cc1
InChI:
InChI=1S/C9H9ClO2/c1-12-8-4-2-7(3-5-8)9(11)6-10/h2-5H,6H2,1H3
Key Properties
Melting Point
170 °C
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
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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 |
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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 | 184.62 g/mol | CAS Common Chemistry |
| 184.622 g/mol | RDKit | |
| 184.029107208 g/mol | RDKit | |
| Canonical SMILES | O=C(C1=CC=C(OC)C=C1)CCl | CAS Common Chemistry |
| InChI | InChI=1S/C9H9ClO2/c1-12-8-4-2-7(3-5-8)9(11)6-10/h2-5H,6H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=MCRINSAETDOKDE-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 170 °C | CAS Common Chemistry |
| Name | 2-Chloro-1-(4-methoxyphenyl)ethanone | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 26.3 Ų | RDKit |
| LogP | 2.1167 | RDKit |
| Molar Refractivity | 48.04450000000002 | RDKit |
