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Molecule
4-Chloroindan-1-One
CAS: 15115-59-0 · C9H7ClO
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 15115-59-0
- Molecular Formula
- C9H7ClO
- Molecular Mass
- 166.61 g/mol
Identifiers
CAS Registry Number
15115-59-0
SMILES
O=C1CCc2c(Cl)cccc21
InChI Key
MYCZDIIPHIGLCH-UHFFFAOYSA-N
InChI
InChI=1S/C9H7ClO/c10-8-3-1-2-7-6(8)4-5-9(7)11/h1-3H,4-5H2
Names and Synonyms
- 4-Chloroindan-1-One Synonym
- 1H-Inden-1-one, 4-chloro-2,3-dihydro- Synonym
- 1-Indanone, 4-chloro- Synonym
- 4-Chloro-2,3-dihydro-1H-inden-1-one Synonym
- 4-Chloroindan-1-one Synonym
- 4-Chloroindanone 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=C1C=2C=CC=C(Cl)C2CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C9H7ClO/c10-8-3-1-2-7-6(8)4-5-9(7)11/h1-3H,4-5H2 | CAS Common Chemistry |
| InChI Key | InChIKey=MYCZDIIPHIGLCH-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 89-90 °C | CAS Common Chemistry |
| Name | 4-Chloroindan-1-one | 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 |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
7
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5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
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40
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 = 166.61 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C9H7ClO.
