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Cyclopropyl(4-Fluorophenyl)Methanone
CAS: 772-31-6 | C10H9FO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
772-31-6
Molecular Formula:
C10H9FO
Molecular Mass:
164.18 g/mol
Names and Synonyms:
Cyclopropyl(4-Fluorophenyl)Methanone
Methanone, cyclopropyl(4-fluorophenyl)-
Ketone, cyclopropyl p-fluorophenyl
Cyclopropyl(4-fluorophenyl)methanone
Cyclopropyl 4-fluorophenyl ketone
Cyclopropyl p-fluorophenyl ketone
p-Fluorophenyl cyclopropyl ketone
4-Fluorophenyl cyclopropyl ketone
NSC 70847
Identifiers:
SMILES:
O=C(c1ccc(F)cc1)C1CC1
InChI:
InChI=1S/C10H9FO/c11-9-5-3-8(4-6-9)10(12)7-1-2-7/h3-7H,1-2H2
Key Properties
Boiling Point
108-112 °C @ Press: 12 Torr
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 | 164.18 g/mol | CAS Common Chemistry |
| 164.17899999999997 g/mol | RDKit | |
| 164.063743128 g/mol | RDKit | |
| Boiling Point | 108-112 °C @ Press: 12 Torr | CAS Common Chemistry |
| 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 |
| Molar Refractivity | 43.454500000000024 | RDKit |
