Back to Search
P-Chloroacetophenone
CAS: 99-91-2 | C8H7ClO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
99-91-2
Molecular Formula:
C8H7ClO
Molecular Mass:
154.60 g/mol
Names and Synonyms:
P-Chloroacetophenone
Ethanone, 1-(4-chlorophenyl)-
Acetophenone, 4′-chloro-
Acetophenone, p-chloro-
1-(4-Chlorophenyl)ethanone
p-Chloroacetophenone
4′-Chloroacetophenone
Methyl p-chlorophenyl ketone
p-Chlorophenyl methyl ketone
Methyl 4-chlorophenyl ketone
1-Acetyl-4-chlorobenzene
4-Chlorophenyl methyl ketone
4-Acetylchlorobenzene
p-Acetylchlorobenzene
1-(4-Chlorophenyl)-1-ethanone
1-Chloro-4-acetylbenzene
4-Acetyl-1-chlorobenzene
NSC 6115
1-(p-Chlorophenyl)ethanone
4-Acetylphenyl chloride
p-Chlorohypnone
4-Chlorohypnone
4-Chloro-1-acetylbenzene
4-Chlorobenzene methyl ketone
Identifiers:
SMILES:
CC(=O)c1ccc(Cl)cc1
InChI:
InChI=1S/C8H7ClO/c1-6(10)7-2-4-8(9)5-3-7/h2-5H,1H3
Key Properties
Boiling Point
237 °C
CAS Common Chemistry
Melting Point
20-21 °C
CAS Common Chemistry
Density
1.19 g/cm³
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 154.60 g/mol | CAS Common Chemistry |
| 154.596 g/mol | RDKit | |
| 154.018542524 g/mol | RDKit | |
| Density | 1.19 g/cm³ | CAS Common Chemistry |
| 1.1922 g/cm3 @ Temp: 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 |
| Molar Refractivity | 41.45650000000002 | RDKit |
