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Molecule
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
Identifiers
CAS Registry Number
936-59-4
SMILES
O=C(CCCl)c1ccccc1
InChI Key
KTJRGPZVSKWRTJ-UHFFFAOYSA-N
InChI
InChI=1S/C9H9ClO/c10-7-6-9(11)8-4-2-1-3-5-8/h1-5H,6-7H2
Names and Synonyms
- 3-Chloropropiophenone Synonym
- 1-Propanone, 3-chloro-1-phenyl- Synonym
- Propiophenone, 3-chloro- Synonym
- 3-Chloro-1-phenyl-1-propanone Synonym
- β-Chloroethyl phenyl ketone Synonym
- β-Chloropropiophenone Synonym
- 3-Chloropropiophenone Synonym
- ω-Chloropropiophenone Synonym
- 2-Chloroethyl phenyl ketone Synonym
- NSC 227202 Synonym
- NSC 37238 Synonym
- 1-Phenyl-3-chloro-1-propanone Synonym
- 3-Chloro-1-phenylpropan-1-one Synonym
- β-Chloropropanophenone Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 168.62 g/mol | CAS Common Chemistry |
| 168.62300000000002 g/mol | RDKit | |
| 168.623 g/mol | RDKit | |
| Density | 1.10 g/cm³ | CAS Common Chemistry |
| 1.0983 g/cm3 @ 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 |
| 2.4982 | RDKit | |
| 2.42 | chempirical lib | |
| Molar Refractivity | 46.109500000000025 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2222 | RDKit |
| 0.22 | chempirical lib | |
| Exact Mass | 168.034192588 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
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Quick conversion
MW = 168.62 g/mol; density = 1.100 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C9H9ClO.
