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1-(5-Chloro-2-Methoxyphenyl)Ethanone
CAS: 6342-64-9 | C9H9ClO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
6342-64-9
Molecular Formula:
C9H9ClO2
Molecular Mass:
184.62 g/mol
Names and Synonyms:
1-(5-Chloro-2-Methoxyphenyl)Ethanone
Ethanone, 1-(5-chloro-2-methoxyphenyl)-
Acetophenone, 5′-chloro-2′-methoxy-
1-(5-Chloro-2-methoxyphenyl)ethanone
5′-Chloro-2′-methoxyacetophenone
NSC 46629
Identifiers:
SMILES:
COc1ccc(Cl)cc1C(C)=O
InChI:
InChI=1S/C9H9ClO2/c1-6(11)8-5-7(10)3-4-9(8)12-2/h3-5H,1-2H3
Key Properties
Boiling Point
135 °C
CAS Common Chemistry
Melting Point
29-30 °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 | 184.62 g/mol | CAS Common Chemistry |
| 184.62199999999999 g/mol | RDKit | |
| 184.029107208 g/mol | RDKit | |
| Boiling Point | 135 °C | CAS Common Chemistry |
| Canonical SMILES | O=C(C1=CC(Cl)=CC=C1OC)C | CAS Common Chemistry |
| InChI | InChI=1S/C9H9ClO2/c1-6(11)8-5-7(10)3-4-9(8)12-2/h3-5H,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=QPIUQLBBCQTWMJ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 29-30 °C | CAS Common Chemistry |
| Name | 1-(5-Chloro-2-methoxyphenyl)ethanone | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 26.3 Ų | RDKit |
| LogP | 2.5512000000000006 | RDKit |
| Molar Refractivity | 48.00850000000002 | RDKit |
