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Molecule
4-Methoxybenzeneacetyl Chloride
CAS: 4693-91-8 · C9H9ClO2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 4693-91-8
- Molecular Formula
- C9H9ClO2
- Molecular Mass
- 184.62 g/mol
Identifiers
CAS Registry Number
4693-91-8
SMILES
COc1ccc(CC(=O)Cl)cc1
InChI Key
CXJOONIFSVSFAD-UHFFFAOYSA-N
InChI
InChI=1S/C9H9ClO2/c1-12-8-4-2-7(3-5-8)6-9(10)11/h2-5H,6H2,1H3
Names and Synonyms
- 4-Methoxybenzeneacetyl Chloride Systematic Name
- Benzeneacetyl chloride, 4-methoxy- Synonym
- Acetyl chloride, (p-methoxyphenyl)- Synonym
- 4-Methoxybenzeneacetyl chloride Synonym
- (p-Methoxyphenyl)acetyl chloride Synonym
- (4-Methoxyphenyl)acetyl chloride Synonym
- p-Methoxyphenacetyl chloride Synonym
- p-Anisylacetyl chloride Synonym
- 2-(4-Methoxyphenyl)acetyl chloride Synonym
- 4-Methoxyphenacetyl chloride 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 | |
| Density | 1.23 g/cm³ | CAS Common Chemistry |
| 1.2283 g/cm3 @ 0 °C | CAS Common Chemistry | |
| Boiling Point | 139 °C | CAS Common Chemistry |
| Canonical SMILES | O=C(Cl)CC1=CC=C(OC)C=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C9H9ClO2/c1-12-8-4-2-7(3-5-8)6-9(10)11/h2-5H,6H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=CXJOONIFSVSFAD-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 4-Methoxybenzeneacetyl chloride | 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 | 2.0031 | RDKit |
| 2.13 | chempirical lib | |
| Molar Refractivity | 47.55800000000002 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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Quick conversion
MW = 184.62 g/mol; density = 1.230 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C9H9ClO2.
