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| CAS No.: | 455-36-7 |
|---|---|
| Name: | 3'-Fluoroacetophenone |
| Article Data: | 56 |
| Molecular Structure: | |
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| Formula: | C8H7FO |
| Molecular Weight: | 138.141 |
| Synonyms: | Acetophenone,3'-fluoro- (6CI,7CI,8CI);1-(3-Fluorophenyl)ethanone;1-Acetyl-3-fluorobenzene;3-Acetyl-1-fluorobenzene;3-Fluorophenyl methyl ketone;3'-Fluoroacetophenone;NSC 88301;m-Fluoroacetophenone;m-Fluorophenyl methyl ketone; |
| EINECS: | 207-245-4 |
| Density: | 1.103 g/cm3 |
| Melting Point: | -3 °C |
| Boiling Point: | 204 °C at 760 mmHg |
| Flash Point: | 70.4 °C |
| Solubility: | Slightly soluble in water |
| Appearance: | Clear colourless to yellow liquid |
| Hazard Symbols: |
 Xi
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| Risk Codes: | 36/37/38 |
| Safety: | 26-36-36/37/39-27 |
| Transport Information: | UN 2810 6.1/PG 3 |
| PSA: | 17.07000 |
| LogP: | 2.02830 |
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Specification
The 3'-Fluoroacetophenone with CAS registry number of 455-36-7 is also known as 1-Acetyl-3-fluorobenzene. The IUPAC name is 1-(3-Fluorophenyl)ethanone. It belongs to product categories of Aromatic Acetophenones & Derivatives (substituted); Benzene Series; Fluorobenzene; Ketone; Adehydes, Acetals & Ketones; Fluorine Compounds; C7 to C8; Carbonyl Compounds; Ketones; Acetophenone Series. Its EINECS registry number is 207-245-4. In addition, the formula is C8H7FO and the molecular weight is 138.14. This chemical is a clear colourless to yellow liquid and should be sealed in a ventilated and dry place away from oxidizing agents.
Physical properties about 3'-Fluoroacetophenone are: (1)ACD/LogP: 1.77; (2)ACD/LogD (pH 5.5): 1.77; (3)ACD/LogD (pH 7.4): 1.77; (4)ACD/BCF (pH 5.5): 12.96; (5)ACD/BCF (pH 7.4): 12.96; (6)ACD/KOC (pH 5.5): 217.8; (7)ACD/KOC (pH 7.4): 217.8; (8)#H bond acceptors: 1; (9)#Freely Rotating Bonds: 1; (10)Index of Refraction: 1.491; (11)Molar Refractivity: 36.27 cm3; (12)Molar Volume: 125.1 cm3; (13)Surface Tension: 32.8 dyne/cm; (14)Density: 1.103 g/cm3; (15)Flash Point: 70.4 °C; (16)Enthalpy of Vaporization: 44.02 kJ/mol; (17)Boiling Point: 204 °C at 760 mmHg; (18)Vapour Pressure: 0.27 mmHg at 25 °C.
Preparation of 3'-Fluoroacetophenone: it is prepared by reaction of acetyl chloride with 3-Fluorophenyltrimethylsilane. The reaction needs reagent chlorure d'aluminium and solvent CH2Cl2 at the temperature of 0 °C for 5 hours. The yield is about 80%.
Uses of 3'-Fluoroacetophenone: it is used to produce (S)-1-(m-Fluorophenyl)ethanol. The reaction occurs with reagents NAD+, 2-propanol, 2-(N-morpholino)ethanesulfonic acidbuffer and other condition of acetone powder of Geotrichum candidum at 30 °C for 20 hours. The yield is about 90%.
When you are using this chemical, please be cautious about it. As a chemical, it is irritating to eyes, respiratory system and skin. During using it, wear suitable protective clothing, gloves and eye/face protection. After using it, take off immediately all contaminated clothing. If contact with eyes accidently, rinse immediately with plenty of water and seek medical advice.
You can still convert the following datas into molecular structure:
1. Canonical SMILES: CC(=O)C1=CC(=CC=C1)F
2. InChI: InChI=1S/C8H7FO/c1-6(10)7-3-2-4-8(9)5-7/h2-5H,1H3
3. InChIKey: HCEKGPAHZCYRBZ-UHFFFAOYSA-N