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Molecule
1-(4-Chloro-3-Methylphenyl)Ethanone
CAS: 37074-39-8 · C9H9ClO
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 37074-39-8
- Molecular Formula
- C9H9ClO
- Molecular Mass
- 168.62 g/mol
Identifiers
CAS Registry Number
37074-39-8
SMILES
CC(=O)c1ccc(Cl)c(C)c1
InChI Key
XOIGZLJCLDWTQH-UHFFFAOYSA-N
InChI
InChI=1S/C9H9ClO/c1-6-5-8(7(2)11)3-4-9(6)10/h3-5H,1-2H3
Names and Synonyms
- 1-(4-Chloro-3-Methylphenyl)Ethanone Systematic Name
- Ethanone, 1-(4-chloro-3-methylphenyl)- Synonym
- Acetophenone, 4′-chloro-3′-methyl- Synonym
- 1-(4-Chloro-3-methylphenyl)ethanone Synonym
- 3-Methyl-4-chloroacetophenone Synonym
- 4′-Chloro-3′-methylacetophenone Synonym
- 4-Chloro-3-methylacetophenone Synonym
- 1-(4-Chloro-3-methylphenyl)ethan-1-one Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 168.62 g/mol | CAS Common Chemistry |
| 168.623 g/mol | RDKit | |
| Canonical SMILES | O=C(C1=CC=C(Cl)C(=C1)C)C | CAS Common Chemistry |
| InChI | InChI=1S/C9H9ClO/c1-6-5-8(7(2)11)3-4-9(6)10/h3-5H,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=XOIGZLJCLDWTQH-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 56-57 °C | CAS Common Chemistry |
| Name | 1-(4-Chloro-3-methylphenyl)ethanone | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 17.07 Ų | RDKit |
| LogP | 2.851020000000001 | RDKit |
| 2.851 | RDKit | |
| Molar Refractivity | 46.19350000000002 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2222 | RDKit |
| 0.22 | chempirical lib | |
| Exact Mass | 168.034192588 g/mol | RDKit |
| Boiling Point | 254.2-254.4 °C @ 753-754 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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8
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3
2
1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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140
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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.
External Resources
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MW = 168.62 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C9H9ClO.
