Back to Search
Molecule
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
Identifiers
CAS Registry Number
2196-99-8
SMILES
COc1ccc(C(=O)CCl)cc1
InChI Key
MCRINSAETDOKDE-UHFFFAOYSA-N
InChI
InChI=1S/C9H9ClO2/c1-12-8-4-2-7(3-5-8)9(11)6-10/h2-5H,6H2,1H3
Names and Synonyms
- 2-Chloro-1-(4-Methoxyphenyl)Ethanone Systematic Name
- Ethanone, 2-chloro-1-(4-methoxyphenyl)- Synonym
- Acetophenone, 2-chloro-4′-methoxy- Synonym
- 2-Chloro-1-(4-methoxyphenyl)ethanone Synonym
- 4-Methoxyphenacyl chloride Synonym
- 4′-Methoxy-2-chloroacetophenone Synonym
- p-Methoxyphenacyl chloride Synonym
- 2-Chloro-4′-methoxyacetophenone Synonym
- α-Chloro-4-methoxyacetophenone Synonym
- 2-Chloro-1-(4′-methoxyphenyl)ethanone Synonym
- Chloromethyl 4-methoxyphenyl ketone Synonym
- NSC 41670 Synonym
- α-Chloro-4′-methoxyacetophenone Synonym
- α-Chloro-p-methoxyacetophenone Synonym
- 2-Chloro-1-(4-methoxyphenyl)ethan-1-one Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 184.62 g/mol | CAS Common Chemistry |
| 184.622 g/mol | RDKit | |
| 184.619 g/mol | chempirical lib | |
| 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 |
| 2.13 | chempirical lib | |
| Molar Refractivity | 48.04450000000002 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2222 | RDKit |
| 0.22 | chempirical lib | |
| Exact Mass | 184.029107208 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
Convert
Quick conversion
MW = 184.62 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C9H9ClO2.
