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Molecule
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
Identifiers
CAS Registry Number
6342-64-9
SMILES
COc1ccc(Cl)cc1C(C)=O
InChI Key
QPIUQLBBCQTWMJ-UHFFFAOYSA-N
InChI
InChI=1S/C9H9ClO2/c1-6(11)8-5-7(10)3-4-9(8)12-2/h3-5H,1-2H3
Names and Synonyms
- 1-(5-Chloro-2-Methoxyphenyl)Ethanone Systematic Name
- Ethanone, 1-(5-chloro-2-methoxyphenyl)- Synonym
- Acetophenone, 5′-chloro-2′-methoxy- Synonym
- 1-(5-Chloro-2-methoxyphenyl)ethanone Synonym
- 5′-Chloro-2′-methoxyacetophenone Synonym
- NSC 46629 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 184.62 g/mol | CAS Common Chemistry |
| 184.62199999999999 g/mol | RDKit | |
| 184.622 g/mol | RDKit | |
| 184.619 g/mol | chempirical lib | |
| 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 |
| 2.5512 | RDKit | |
| Molar Refractivity | 48.00850000000002 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
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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| 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.
External Resources
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MW = 184.62 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C9H9ClO2.
