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| CAS No.: | 582-83-2 |
|---|---|
| Name: | 1-(4-FLUORO-PHENYL)-BUTAN-1-ONE |
| Molecular Structure: | |
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| Formula: | C10H11FO |
| Molecular Weight: | 166.195 |
| Synonyms: | Butyrophenone,4'-fluoro- (7CI,8CI);4'-Fluorobutyrophenone;p-Fluorobutyrophenone; |
| EINECS: | 209-492-3 |
| Density: | 1.05 g/cm3 |
| Melting Point: | 38 °C |
| Boiling Point: | 234.7 °C at 760 mmHg |
| Flash Point: | 91.5 °C |
| Solubility: | Insoluble in water. |
| Hazard Symbols: |
 Xi
|
| PSA: | 17.07000 |
| LogP: | 2.80850 |
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Specification
This chemical is called 4'-Fluorobutyrophenone, and its systematic name is 1-(4-fluorophenyl)butan-1-one. With the molecular formula of C10H11FO, its molecular weight is 166.19. The CAS registry number of this chemical is 582-83-2.
Other characteristics of the 4'-Fluorobutyrophenone can be summarised as followings: (1)ACD/LogP: 2.78; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.78; (4)ACD/LogD (pH 7.4): 2.78; (5)ACD/BCF (pH 5.5): 76.71; (6)ACD/BCF (pH 7.4): 76.71; (7)ACD/KOC (pH 5.5): 777.66; (8)ACD/KOC (pH 7.4): 777.66; (9)#H bond acceptors: 1; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 3; (12)Polar Surface Area: 17.07 Å2; (13)Index of Refraction: 1.487; (14)Molar Refractivity: 45.54 cm3; (15)Molar Volume: 158.1 cm3; (16)Polarizability: 18.05×10-24cm3; (17)Surface Tension: 33 dyne/cm; (18)Density: 1.05 g/cm3; (19)Flash Point: 91.5 °C; (20)Enthalpy of Vaporization: 47.15 kJ/mol; (21)Boiling Point: 234.7 °C at 760 mmHg; (22)Vapour Pressure: 0.052 mmHg at 25°C.
You can still convert the following datas into molecular structure:
1.SMILES: O=C(c1ccc(F)cc1)CCC
2.InChI: InChI=1/C10H11FO/c1-2-3-10(12)8-4-6-9(11)7-5-8/h4-7H,2-3H2,1H3
3.InChIKey: QHDXPJMOWRLLRV-UHFFFAOYAB