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| CAS No.: | 772-31-6 |
|---|---|
| Name: | Cyclopropyl 4-fluorophenyl ketone |
| Article Data: | 9 |
| Molecular Structure: | |
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|
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| Formula: | C10H9FO |
| Molecular Weight: | 164.179 |
| Synonyms: | Ketone,cyclopropyl p-fluorophenyl (7CI,8CI);4-Fluorophenyl cyclopropyl ketone;Cyclopropyl 4-fluorophenyl ketone;Cyclopropyl p-fluorophenyl ketone;Cyclopropyl(4-fluorophenyl)methanone;NSC 70847;p-Fluorophenyl cyclopropylketone; |
| EINECS: | 212-247-3 |
| Density: | 1.22 g/cm3 |
| Melting Point: | -15 °C |
| Boiling Point: | 243.2 °C at 760 mmHg |
| Flash Point: | 100 °C |
| Solubility: | Not miscible with water. |
| Appearance: | clear yellow to brownish liquid |
| Hazard Symbols: |
 Xi
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| Safety: | 24/25 |
| PSA: | 17.07000 |
| LogP: | 2.41840 |
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Specification
The IUPAC name of Cyclopropyl 4-fluorophenyl ketone is cyclopropyl-(4-fluorophenyl)methanone. With the CAS registry number 772-31-6, it is also named as 4-Fluorophenyl cyclopropyl ketone. The product's categories are Ketone; C10; Carbonyl Compounds; Ketones. Besides, it is clear yellow to brownish liquid, which should be stored in closed containers in a cool, dry place. When you are using this chemical, please avoid contact with skin and eyes. In addition, its molecular formula is C10H9FO and molecular weight is 164.17.
The other characteristics of this product can be summarized as: (1)EINECS: 212-247-3; (2)ACD/LogP: 2.09; (3)# of Rule of 5 Violations: 0; (4)ACD/LogD (pH 5.5): 2.09; (5)ACD/LogD (pH 7.4): 2.09; (6)ACD/BCF (pH 5.5): 22.69; (7)ACD/BCF (pH 7.4): 22.69; (8)ACD/KOC (pH 5.5): 325.23; (9)ACD/KOC (pH 7.4): 325.23; (10)#H bond acceptors: 1; (11)#H bond donors: 0; (12)#Freely Rotating Bonds: 2; (13)Polar Surface Area: 17.07 Å2; (14)Index of Refraction: 1.559; (15)Molar Refractivity: 43.47 cm3; (16)Molar Volume: 134.4 cm3; (17)Polarizability: 17.23×10-24cm3; (18)Surface Tension: 44.3 dyne/cm; (19)Density: 1.22 g/cm3; (20)Flash Point: 100 °C; (21)Melting point: -15 °C; (22)Enthalpy of Vaporization: 48.02 kJ/mol; (23)Boiling Point: 243.2 °C at 760 mmHg; (24)Vapour Pressure: 0.0325 mmHg at 25 °C.
Preparation of Cyclopropyl 4-fluorophenyl ketone: this chemical can be prepared by 4-chloro-1-(4-fluoro-phenyl)-butan-1-one.
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This reaction needs KOH and methanol at temperature of 25 °C. The yield is 56 %.
Uses of Cyclopropyl 4-fluorophenyl ketone: it can react with 1H-imidazole to get 4-chloro-1-(4-imidazol-1-yl-phenyl)-butan-1-one.
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This reaction needs K2CO3 and dimethylsulfoxide at temperature of 100 °C for 12 hours. The yield is 62 %.
People can use the following data to convert to the molecule structure.
(1)Canonical SMILES: C1CC1C(=O)C2=CC=C(C=C2)F
(2)InChI: InChI=1S/C10H9FO/c11-9-5-3-8(4-6-9)10(12)7-1-2-7/h3-7H,1-2H2
(3)InChIKey: MHKHJIJXMVHRAJ-UHFFFAOYSA-N