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Molecule
5-Fluoro-2,3-Dihydro-2-Methyl-1H-Inden-1-One
CAS: 41201-58-5 · C10H9FO
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 41201-58-5
- Molecular Formula
- C10H9FO
- Molecular Mass
- 164.18 g/mol
Identifiers
CAS Registry Number
41201-58-5
SMILES
CC1Cc2cc(F)ccc2C1=O
InChI Key
HMJXQEIMQBPTHN-UHFFFAOYSA-N
InChI
InChI=1S/C10H9FO/c1-6-4-7-5-8(11)2-3-9(7)10(6)12/h2-3,5-6H,4H2,1H3
Names and Synonyms
- 5-Fluoro-2,3-Dihydro-2-Methyl-1H-Inden-1-One Systematic Name
- 1H-Inden-1-one, 5-fluoro-2,3-dihydro-2-methyl- Synonym
- 5-Fluoro-2,3-dihydro-2-methyl-1H-inden-1-one Synonym
- 5-Fluoro-2-methylindanone Synonym
- 5-Fluoro-2-methyl-1-indanone Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 164.18 g/mol | CAS Common Chemistry |
| 164.17899999999997 g/mol | RDKit | |
| 164.179 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 |
| 2.2006 | RDKit | |
| 2.28 | chempirical lib | |
| Molar Refractivity | 43.59850000000002 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3 | RDKit |
| Exact Mass | 164.063743128 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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5
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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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 = 164.18 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C10H9FO.
