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1-(3-Chlorophenyl)Ethanone
CAS: 99-02-5 | C8H7ClO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
99-02-5
Molecular Formula:
C8H7ClO
Molecular Mass:
154.60 g/mol
Names and Synonyms:
1-(3-Chlorophenyl)Ethanone
Ethanone, 1-(3-chlorophenyl)-
Acetophenone, 3′-chloro-
1-(3-Chlorophenyl)ethanone
m-Chloroacetophenone
3′-Chloroacetophenone
1-Acetyl-3-chlorobenzene
Methyl 3-chlorophenyl ketone
3-Chlorophenyl methyl ketone
1-(3-Chlorophenyl)ethan-1-one
Identifiers:
SMILES:
CC(=O)c1cccc(Cl)c1
InChI:
InChI=1S/C8H7ClO/c1-6(10)7-3-2-4-8(9)5-7/h2-5H,1H3
Key Properties
Boiling Point
244 °C
CAS Common Chemistry
Density
1.21 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 |
| 154.59599999999998 g/mol | RDKit | |
| 154.018542524 g/mol | RDKit | |
| Density | 1.21 g/cm³ | CAS Common Chemistry |
| 1.2130 g/cm3 @ Temp: 10 °C | CAS Common Chemistry | |
| Boiling Point | 244 °C | CAS Common Chemistry |
| Canonical SMILES | O=C(C=1C=CC=C(Cl)C1)C | CAS Common Chemistry |
| InChI | InChI=1S/C8H7ClO/c1-6(10)7-3-2-4-8(9)5-7/h2-5H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=UUWJBXKHMMQDED-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1-(3-Chlorophenyl)ethanone | 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 |
