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| CAS No.: | 2923-66-2 |
|---|---|
| Name: | 3-Chloro-4-fluoroacetophenone |
| Article Data: | 4 |
| Molecular Structure: | |
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| Formula: | C8H6ClFO |
| Molecular Weight: | 172.586 |
| Synonyms: | 1-(3-Chloro-4-fluorophenyl)ethan-1-one; |
| EINECS: | -0 |
| Density: | 1.259 g/cm3 |
| Melting Point: | 42 °C |
| Boiling Point: | 252.45 °C at 760 mmHg |
| Flash Point: | 106.478 °C |
| Hazard Symbols: |
 Xi
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| Risk Codes: | 36/37/38 |
| Safety: | 26-36/37/39-37/39 |
| PSA: | 17.07000 |
| LogP: | 2.68170 |
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Specification
The IUPAC name of 3-Chloro-4-fluoroacetophenone is 1-(3-chloro-4-fluorophenyl)ethanone. With the CAS registry number 2923-66-2, it is also named as Ethanone,1-(3-chloro-4-fluorophenyl)-. The product's categories are Aromatic Acetophenones & Derivatives (substituted); Adehydes, Acetals & Ketones; Chlorine Compounds; Fluorine Compounds. Besides, it is , which should be closed in a cool and dry place. In addition, its molecular formula is C8H6ClFO and molecular weight is 172.58.
The other characteristics of this product can be summarized as: (1)ACD/LogP: 2.95; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.945; (4)ACD/LogD (pH 7.4): 2.945; (5)ACD/BCF (pH 5.5): 101.925; (6)ACD/BCF (pH 7.4): 101.925; (7)ACD/KOC (pH 5.5): 953.098; (8)ACD/KOC (pH 7.4): 953.098; (9)#H bond acceptors: 1; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 17.07 Å2; (13)Index of Refraction: 1.512; (14)Molar Refractivity: 41.17 cm3; (15)Molar Volume: 137.124 cm3; (16)Polarizability: 16.321×10-24cm3; (17)Surface Tension: 35.814 dyne/cm; (18)Density: 1.259 g/cm3; (19)Flash Point: 106.478 °C; (20)Melting Point: 42 °C; (21)Enthalpy of Vaporization: 48.98 kJ/mol; (22)Boiling Point: 252.45 °C at 760 mmHg; (23)Vapour Pressure: 0.019 mmHg at 25 °C.
Uses of 3-Chloro-4-fluoroacetophenone: this chemical is mainly used as pesticides and pharmaceutical intermediate. Additionally, it can react with trifluoroacetic acid ethyl ester to get 4,4,4-trifluoro-1-(3-chloro-4-fluorophenyl) butane-1,3-dione.
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This reaction needs 2 M sodamide and diethyl ether. The yield is 57 %.
When you are using this chemical, please be cautious about it as the following: it is irritating to eyes, respiratory system and skin. In case of contact with eyes, please rinse immediately with plenty of water and seek medical advice. And you should wear suitable protective clothing, gloves and eye/face protection.
People can use the following data to convert to the molecule structure.
(1)Canonical SMILES: CC(=O)C1=CC(=C(C=C1)F)Cl
(2)InChI: InChI=1S/C8H6ClFO/c1-5(11)6-2-3-8(10)7(9)4-6/h2-4H,1H3
(3)InChIKey: PCJPESKRPOTNGU-UHFFFAOYSA-N