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Molecule
Cyclopropyl(4-Fluorophenyl)Methanone
CAS: 772-31-6 · C10H9FO
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 772-31-6
- Molecular Formula
- C10H9FO
- Molecular Mass
- 164.18 g/mol
Identifiers
CAS Registry Number
772-31-6
SMILES
O=C(c1ccc(F)cc1)C1CC1
InChI Key
MHKHJIJXMVHRAJ-UHFFFAOYSA-N
InChI
InChI=1S/C10H9FO/c11-9-5-3-8(4-6-9)10(12)7-1-2-7/h3-7H,1-2H2
Names and Synonyms
- Cyclopropyl(4-Fluorophenyl)Methanone Synonym
- Methanone, cyclopropyl(4-fluorophenyl)- Synonym
- Ketone, cyclopropyl p-fluorophenyl Synonym
- Cyclopropyl(4-fluorophenyl)methanone Synonym
- Cyclopropyl 4-fluorophenyl ketone Synonym
- Cyclopropyl p-fluorophenyl ketone Synonym
- p-Fluorophenyl cyclopropyl ketone Synonym
- 4-Fluorophenyl cyclopropyl ketone Synonym
- NSC 70847 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=C(C1=CC=C(F)C=C1)C2CC2 | CAS Common Chemistry |
| InChI | InChI=1S/C10H9FO/c11-9-5-3-8(4-6-9)10(12)7-1-2-7/h3-7H,1-2H2 | CAS Common Chemistry |
| InChI Key | InChIKey=MHKHJIJXMVHRAJ-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Cyclopropyl(4-fluorophenyl)methanone | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 17.07 Ų | RDKit |
| LogP | 2.4184 | RDKit |
| 2.28 | chempirical lib | |
| Molar Refractivity | 43.454500000000024 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3 | RDKit |
| Exact Mass | 164.063743128 g/mol | RDKit |
| Boiling Point | 108-112 °C @ 12 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
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120
100
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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.
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.
