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5-Fluoro-2,3-Dihydro-2-Methyl-1H-Inden-1-One
CAS: 41201-58-5 | C10H9FO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
41201-58-5
Molecular Formula:
C10H9FO
Molecular Mass:
164.18 g/mol
Names and Synonyms:
5-Fluoro-2,3-Dihydro-2-Methyl-1H-Inden-1-One
1H-Inden-1-one, 5-fluoro-2,3-dihydro-2-methyl-
5-Fluoro-2,3-dihydro-2-methyl-1H-inden-1-one
5-Fluoro-2-methylindanone
5-Fluoro-2-methyl-1-indanone
Identifiers:
SMILES:
CC1Cc2cc(F)ccc2C1=O
InChI:
InChI=1S/C10H9FO/c1-6-4-7-5-8(11)2-3-9(7)10(6)12/h2-3,5-6H,4H2,1H3
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 | 164.18 g/mol | CAS Common Chemistry |
| 164.17899999999997 g/mol | RDKit | |
| 164.063743128 g/mol | RDKit | |
| Canonical SMILES | O=C1C2=CC=C(F)C=C2CC1C | CAS Common Chemistry |
| InChI | InChI=1S/C10H9FO/c1-6-4-7-5-8(11)2-3-9(7)10(6)12/h2-3,5-6H,4H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=HMJXQEIMQBPTHN-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 5-Fluoro-2,3-dihydro-2-methyl-1H-inden-1-one | CAS Common Chemistry |
| Heavy Atom Count | 12 | 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 | 2.2005999999999997 | RDKit |
| Molar Refractivity | 43.59850000000002 | RDKit |
