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Molecule
2-Chloro-1-Phenyl-1-Propanone
CAS: 6084-17-9 · C9H9ClO
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 6084-17-9
- Molecular Formula
- C9H9ClO
- Molecular Mass
- 168.62 g/mol
Identifiers
CAS Registry Number
6084-17-9
SMILES
CC(Cl)C(=O)c1ccccc1
InChI Key
AXCPQHPNAZONTH-UHFFFAOYSA-N
InChI
InChI=1S/C9H9ClO/c1-7(10)9(11)8-5-3-2-4-6-8/h2-7H,1H3
Names and Synonyms
- 2-Chloro-1-Phenyl-1-Propanone Systematic Name
- 1-Propanone, 2-chloro-1-phenyl- Synonym
- Propiophenone, 2-chloro- Synonym
- 2-Chloro-1-phenyl-1-propanone Synonym
- α-Chloropropiophenone Synonym
- 2-Chloropropiophenone Synonym
- NSC 5663 Synonym
- 1-Chloroethyl phenyl ketone 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 | 1.56 g/cm³ | CAS Common Chemistry |
| 1.560 g/cm3 @ 25 °C | 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 |
| 2.4966 | RDKit | |
| 2.42 | chempirical lib | |
| Molar Refractivity | 46.08750000000003 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 |
| Boiling Point | 80 °C @ 0.3 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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20
0 ppm
| Shift (ppm) | DEPT | Assignment |
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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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MW = 168.62 g/mol; density = 1.560 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C9H9ClO.
