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| CAS No.: | 29114-66-7 |
|---|---|
| Name: | 4'-FLUOROVALEROPHENONE |
| Molecular Structure: | |
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| Formula: | C11H13FO |
| Molecular Weight: | 180.222 |
| Synonyms: | Valerophenone,2-fluoro- (8CI);1-(4-fluorophenyl)pentan-1-one;1-(4-Fluoro-phenyl)-pentan-1-one;1-pentanone, 1-(4-fluorophenyl)-;1-(4-fluorophenyl)pentan-1-one; |
| EINECS: | 211-907-8 |
| Density: | 1.031 g/cm3 |
| Melting Point: | 23-25 °C |
| Boiling Point: | 253.1 °C at 760 mmHg |
| Flash Point: | 100.2 °C |
| Appearance: | colorless adhering crystalline solid |
| Safety: | 24/25 |
| PSA: | 17.07000 |
| LogP: | 3.19860 |
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Specification
The 1-Pentanone,2-fluoro-1-phenyl-, with the CAS registry number 29114-66-7 and EINECS registry number 211-907-8, has the systematic name and IUPAC name of 1-(4-fluorophenyl)pentan-1-one. It is a kind of colorless adhering crystalline solid, and belongs to the product category of Acetyl Halide. And the molecular formula of the chemical is C11H13FO. What's more, while dealing with this chemical, you should avoid contacting with skin and eyes.
The characteristics of 1-Pentanone,2-fluoro-1-phenyl- are as followings: (1)ACD/LogP: 3.31; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3.31; (4)ACD/LogD (pH 7.4): 3.31; (5)ACD/BCF (pH 5.5): 194.39; (6)ACD/BCF (pH 7.4): 194.39; (7)ACD/KOC (pH 5.5): 1513.01; (8)ACD/KOC (pH 7.4): 1513.01; (9)#H bond acceptors: 1; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 4; (12)Polar Surface Area: 17.07 Å2; (13)Index of Refraction: 1.486; (14)Molar Refractivity: 50.17 cm3; (15)Molar Volume: 174.6 cm3; (16)Polarizability: 19.89×10-24cm3; (17)Surface Tension: 33 dyne/cm; (18)Density: 1.031 g/cm3; (19)Flash Point: 100.2 °C; (20)Enthalpy of Vaporization: 49.05 kJ/mol; (21)Boiling Point: 253.1 °C at 760 mmHg; (22)Vapour Pressure: 0.0186 mmHg at 25°C.
Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: O=C(c1ccc(F)cc1)CCCC
(2)InChI: InChI=1/C11H13FO/c1-2-3-4-11(13)9-5-7-10(12)8-6-9/h5-8H,2-4H2,1H3
(3)InChIKey: HBJRRAMFTUDWMQ-UHFFFAOYAN