Back to Search
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
Names and Synonyms:
5-Chloro-1-Indanone
1H-Inden-1-one, 5-chloro-2,3-dihydro-
1-Indanone, 5-chloro-
5-Chloro-2,3-dihydro-1H-inden-1-one
5-Chloro-1-indanone
5-Chloro-2,3-dihydroinden-1-one
Identifiers:
SMILES:
O=C1CCc2cc(Cl)ccc21
InChI:
InChI=1S/C9H7ClO/c10-7-2-3-8-6(5-7)1-4-9(8)11/h2-3,5H,1,4H2
Key Properties
Boiling Point
150 °C @ Press: 0.2 Torr
CAS Common Chemistry
Melting Point
96-97 °C
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 | 166.61 g/mol | CAS Common Chemistry |
| 166.607 g/mol | RDKit | |
| 166.018542524 g/mol | RDKit | |
| Boiling Point | 150 °C @ Press: 0.2 Torr | CAS Common Chemistry |
| 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 |
| Molar Refractivity | 44.10350000000002 | RDKit |
