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Molecule
P-Chloroacetophenone
CAS: 99-91-2 · C8H7ClO
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 99-91-2
- Molecular Formula
- C8H7ClO
- Molecular Mass
- 154.60 g/mol
Identifiers
CAS Registry Number
99-91-2
SMILES
CC(=O)c1ccc(Cl)cc1
InChI Key
BUZYGTVTZYSBCU-UHFFFAOYSA-N
InChI
InChI=1S/C8H7ClO/c1-6(10)7-2-4-8(9)5-3-7/h2-5H,1H3
Names and Synonyms
- P-Chloroacetophenone Common Name
- Ethanone, 1-(4-chlorophenyl)- Synonym
- Acetophenone, 4′-chloro- Synonym
- Acetophenone, p-chloro- Synonym
- 1-(4-Chlorophenyl)ethanone Synonym
- p-Chloroacetophenone Synonym
- 4′-Chloroacetophenone Synonym
- Methyl p-chlorophenyl ketone Synonym
- p-Chlorophenyl methyl ketone Synonym
- Methyl 4-chlorophenyl ketone Synonym
- 1-Acetyl-4-chlorobenzene Synonym
- 4-Chlorophenyl methyl ketone Synonym
- 4-Acetylchlorobenzene Synonym
- p-Acetylchlorobenzene Synonym
- 1-(4-Chlorophenyl)-1-ethanone Synonym
- 1-Chloro-4-acetylbenzene Synonym
- 4-Acetyl-1-chlorobenzene Synonym
- NSC 6115 Synonym
- 1-(p-Chlorophenyl)ethanone Synonym
- 4-Acetylphenyl chloride Synonym
- p-Chlorohypnone Synonym
- 4-Chlorohypnone Synonym
- 4-Chloro-1-acetylbenzene Synonym
- 4-Chlorobenzene methyl ketone Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 154.60 g/mol | CAS Common Chemistry |
| 154.596 g/mol | RDKit | |
| 154.593 g/mol | chempirical lib | |
| Density | 1.19 g/cm³ | CAS Common Chemistry |
| 1.1922 g/cm3 @ 20 °C | CAS Common Chemistry | |
| Boiling Point | 237 °C | CAS Common Chemistry |
| Canonical SMILES | O=C(C1=CC=C(Cl)C=C1)C | CAS Common Chemistry |
| InChI | InChI=1S/C8H7ClO/c1-6(10)7-2-4-8(9)5-3-7/h2-5H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=BUZYGTVTZYSBCU-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 20-21 °C | CAS Common Chemistry |
| Name | p-Chloroacetophenone | CAS Common Chemistry |
| Heavy Atom Count | 10 | 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 | 2.542600000000001 | RDKit |
| 2.5426 | RDKit | |
| Molar Refractivity | 41.45650000000002 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.125 | RDKit |
| 0.12 | chempirical lib | |
| Exact Mass | 154.018542524 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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60
40
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 = 154.60 g/mol; density = 1.190 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H7ClO.
