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3-Chloropropiophenone
CAS: 936-59-4 | C9H9ClO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
936-59-4
Molecular Formula:
C9H9ClO
Molecular Mass:
168.62 g/mol
Names and Synonyms:
3-Chloropropiophenone
1-Propanone, 3-chloro-1-phenyl-
Propiophenone, 3-chloro-
3-Chloro-1-phenyl-1-propanone
β-Chloroethyl phenyl ketone
β-Chloropropiophenone
3-Chloropropiophenone
ω-Chloropropiophenone
2-Chloroethyl phenyl ketone
NSC 227202
NSC 37238
1-Phenyl-3-chloro-1-propanone
3-Chloro-1-phenylpropan-1-one
β-Chloropropanophenone
Identifiers:
SMILES:
O=C(CCCl)c1ccccc1
InChI:
InChI=1S/C9H9ClO/c10-7-6-9(11)8-4-2-1-3-5-8/h1-5H,6-7H2
Key Properties
Boiling Point
255-265 °C
CAS Common Chemistry
Melting Point
57 °C
CAS Common Chemistry
Density
1.10 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 | 1.10 g/cm³ | CAS Common Chemistry |
| 1.0983 g/cm3 @ Temp: 20 °C | CAS Common Chemistry | |
| Boiling Point | 255-265 °C | CAS Common Chemistry |
| Canonical SMILES | O=C(C=1C=CC=CC1)CCCl | CAS Common Chemistry |
| InChI | InChI=1S/C9H9ClO/c10-7-6-9(11)8-4-2-1-3-5-8/h1-5H,6-7H2 | CAS Common Chemistry |
| InChI Key | InChIKey=KTJRGPZVSKWRTJ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 57 °C | CAS Common Chemistry |
| Name | 3-Chloropropiophenone | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 17.07 Ų | RDKit |
| LogP | 2.4982000000000006 | RDKit |
| Molar Refractivity | 46.109500000000025 | RDKit |
