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| CAS No.: | 455-91-4 |
|---|---|
| Name: | 3-Fluoro-4-methoxyacetophenone |
| Molecular Structure: | |
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| Formula: | C9H9FO2 |
| Molecular Weight: | 168.168 |
| Synonyms: | Acetophenone,3'-fluoro-4'-methoxy- (8CI);1-(3-Fluoro-4-methoxyphenyl)ethanone;NSC 89731; |
| EINECS: | 207-253-8 |
| Density: | 1.127 g/cm3 |
| Melting Point: | 92-94 °C(lit.) |
| Boiling Point: | 262.9 °C at 760 mmHg |
| Flash Point: | 109.4 °C |
| Appearance: | white to light yellow crystal powder |
| Hazard Symbols: |
 Xi
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| Risk Codes: | 36/37/38 |
| Safety: | 26-37/39-36 |
| PSA: | 26.30000 |
| LogP: | 2.03690 |
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Specification
The Ethanone,1-(3-fluoro-4-methoxyphenyl)-, with CAS registry number 455-91-4, belongs to the following product categories: (1)Aromatic Acetophenones & Derivatives (substituted); (2)ketone; (3)Adehydes, Acetals & Ketones; (4)Anisoles, Alkyloxy Compounds & Phenylacetates; (5)Fluorine Compounds; (6)C9; (7)Carbonyl Compounds; (8)Ketones. It has the systematic name of 1-(3-fluoro-4-methoxyphenyl)ethanone. What's more, its EINECS is 207-253-8.
Physical properties of Ethanone,1-(3-fluoro-4-methoxyphenyl)-: (1)ACD/LogP: 1.79; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.79; (4)ACD/LogD (pH 7.4): 1.79; (5)ACD/BCF (pH 5.5): 13.54; (6)ACD/BCF (pH 7.4): 13.54; (7)ACD/KOC (pH 5.5): 224.75; (8)ACD/KOC (pH 7.4): 224.75; (9)#H bond acceptors: 2; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 26.3 Å2; (13)Index of Refraction: 1.487; (14)Molar Refractivity: 42.95 cm3; (15)Molar Volume: 149.1 cm3; (16)Polarizability: 17.02×10-24cm3; (17)Surface Tension: 32.5 dyne/cm; (18)Enthalpy of Vaporization: 50.07 kJ/mol; (19)Vapour Pressure: 0.0106 mmHg at 25°C.
Preparation: this chemical can be prepared by 1-(4-methoxy-phenyl)-ethanone. This reaction will need reagent 1-fluoro-4-hydroxy-1,4-diazoniabicyclo[2.2.2]octane.(BF4)2 and solvent acetonitrile.
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Uses of Ethanone,1-(3-fluoro-4-methoxyphenyl)-: it can be used to produce (3-fluoro-4-methoxy-phenyl)-oxo-acetaldehyde. This reaction will need reagent SeO2 and solvents dioxane, H2O. The reaction time is 4 hour(s). The yield is about 69%.
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When you are using this chemical, please be cautious about it as the following:
The Ethanone,1-(3-fluoro-4-methoxyphenyl)- irritates to eyes, respiratory system and skin. When use it, wear suitable protective clothing, gloves and eye/face protection. If contact with eyes, rinse immediately with plenty of water and seek medical advice.
You can still convert the following datas into molecular structure:
(1)SMILES: Fc1cc(ccc1OC)C(=O)C
(2)InChI: InChI=1/C9H9FO2/c1-6(11)7-3-4-9(12-2)8(10)5-7/h3-5H,1-2H3
(3)InChIKey: LQASUDVYVOFKNK-UHFFFAOYAB
(4)Std. InChI: InChI=1S/C9H9FO2/c1-6(11)7-3-4-9(12-2)8(10)5-7/h3-5H,1-2H3
(5)Std. InChIKey: LQASUDVYVOFKNK-UHFFFAOYSA-N