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Molecule
5-Chloro-1-Indanone
CAS: 42348-86-7 · C9H7ClO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 42348-86-7
- Molecular Formula
- C9H7ClO
- Molecular Mass
- 166.61 g/mol
Identifiers
CAS Registry Number
42348-86-7
SMILES
O=C1CCc2cc(Cl)ccc21
InChI Key
MEDSHTHCZIOVPU-UHFFFAOYSA-N
InChI
InChI=1S/C9H7ClO/c10-7-2-3-8-6(5-7)1-4-9(8)11/h2-3,5H,1,4H2
Names and Synonyms
- 5-Chloro-1-Indanone Synonym
- 1H-Inden-1-one, 5-chloro-2,3-dihydro- Synonym
- 1-Indanone, 5-chloro- Synonym
- 5-Chloro-2,3-dihydro-1H-inden-1-one Synonym
- 5-Chloro-1-indanone Synonym
- 5-Chloro-2,3-dihydroinden-1-one Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 166.61 g/mol | CAS Common Chemistry |
| 166.607 g/mol | RDKit | |
| 166.604 g/mol | chempirical lib | |
| Canonical SMILES | O=C1C2=CC=C(Cl)C=C2CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C9H7ClO/c10-7-2-3-8-6(5-7)1-4-9(8)11/h2-3,5H,1,4H2 | CAS Common Chemistry |
| InChI Key | InChIKey=MEDSHTHCZIOVPU-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 96-97 °C | CAS Common Chemistry |
| Name | 5-Chloro-1-indanone | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 17.07 Ų | RDKit |
| LogP | 2.4689000000000005 | RDKit |
| 2.4689 | RDKit | |
| Molar Refractivity | 44.10350000000002 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2222 | RDKit |
| 0.22 | chempirical lib | |
| Exact Mass | 166.018542524 g/mol | RDKit |
| Boiling Point | 150 °C @ 0.2 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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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 = 166.61 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C9H7ClO.
