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2-Chloro-1-Phenyl-1-Propanone
CAS: 6084-17-9 | C9H9ClO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
6084-17-9
Molecular Formula:
C9H9ClO
Molecular Mass:
168.62 g/mol
Names and Synonyms:
2-Chloro-1-Phenyl-1-Propanone
1-Propanone, 2-chloro-1-phenyl-
Propiophenone, 2-chloro-
2-Chloro-1-phenyl-1-propanone
α-Chloropropiophenone
2-Chloropropiophenone
NSC 5663
1-Chloroethyl phenyl ketone
Identifiers:
SMILES:
CC(Cl)C(=O)c1ccccc1
InChI:
InChI=1S/C9H9ClO/c1-7(10)9(11)8-5-3-2-4-6-8/h2-7H,1H3
Key Properties
Boiling Point
80 °C @ Press: 0.3 Torr
CAS Common Chemistry
Melting Point
213-214 °C
CAS Common Chemistry
Density
1.56 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 | 168.62 g/mol | CAS Common Chemistry |
| 168.62300000000002 g/mol | RDKit | |
| 168.034192588 g/mol | RDKit | |
| Density | 1.56 g/cm³ | CAS Common Chemistry |
| 1.560 g/cm3 @ Temp: 25 °C | CAS Common Chemistry | |
| Boiling Point | 80 °C @ Press: 0.3 Torr | CAS Common Chemistry |
| Canonical SMILES | O=C(C=1C=CC=CC1)C(Cl)C | CAS Common Chemistry |
| InChI | InChI=1S/C9H9ClO/c1-7(10)9(11)8-5-3-2-4-6-8/h2-7H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=AXCPQHPNAZONTH-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 213-214 °C | CAS Common Chemistry |
| Name | 2-Chloro-1-phenyl-1-propanone | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 17.07 Ų | RDKit |
| LogP | 2.496600000000001 | RDKit |
| Molar Refractivity | 46.08750000000003 | RDKit |
