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| CAS No.: | 24654-55-5 |
|---|---|
| Name: | 4-Fluorocinnamaldehyde |
| Article Data: | 60 |
| Molecular Structure: | |
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| Formula: | C9H7FO |
| Molecular Weight: | 150.152 |
| Synonyms: | Cinnamaldehyde,p-fluoro- (8CI);3-(4-Fluorophenyl)acrolein;p-Fluorocinnamaldehyde; |
| Density: | 1.18 g/cm3 |
| Melting Point: | 24 °C |
| Boiling Point: | 245.6 °C at 760 mmHg |
| Flash Point: | 91.3 °C |
| Solubility: | Insoluble in water |
| Appearance: | Light yellow crystalline |
| PSA: | 17.07000 |
| LogP: | 2.03780 |
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Specification
The systematic name of 4-Fluorocinnamaldehyde is (2E)-3-(4-fluorophenyl)prop-2-enal. With the CAS registry number 24654-55-5, it is also named as 2-propenal, 3-(4-fluorophenyl)-, (2E)-. The product's categorie is aromatic aldehydes & derivatives (substituted). It is light yellow crystalline which is insoluble in water, and soluble in organic solvents such as ethanol. Additionally, this chemical can be used in organic synthesis and as pharmaceutical intermediate. Furthermore, it must be sealed in the container and the container is placed in the cool and dry aera.
The other characteristics of this product can be summarized as: (1)ACD/LogP: 2.13; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.13; (4)ACD/LogD (pH 7.4): 2.13; (5)ACD/BCF (pH 5.5): 24.57; (6)ACD/BCF (pH 7.4): 24.57; (7)ACD/KOC (pH 5.5): 344.29; (8)ACD/KOC (pH 7.4): 344.29; (9)#H bond acceptors: 1; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 2; (12)Index of Refraction: 1.554; (13)Molar Refractivity: 42.32 cm3; (14)Molar Volume: 131.9 cm3; (15)Polarizability: 16.77×10-24 cm3; (16)Surface Tension: 37.3 dyne/cm; (17)Density: 1.138 g/cm3; (18)Flash Point: 91.3 °C; (19)Enthalpy of Vaporization: 48.27 kJ/mol; (20)Boiling Point: 245.6 °C at 760 mmHg; (21)Vapour Pressure: 0.0284 mmHg at 25°C.
People can use the following data to convert to the molecule structure.
1. SMILES:Fc1ccc(/C=C/C=O)cc1
2. InChI:InChI=1/C9H7FO/c10-9-5-3-8(4-6-9)2-1-7-11/h1-7H/b2-1+
3. InChIKey:YSIYEWBILJZDQH-OWOJBTEDBG