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| CAS No.: | 842140-52-7 |
|---|---|
| Name: | 3'-CHLORO-5'-FLUOROACETOPHENONE |
| Article Data: | 1 |
| Molecular Structure: | |
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| Formula: | C8H6ClFO |
| Molecular Weight: | 172.586 |
| Synonyms: | 3-Chloro-5-fluoroacetophenone; |
| Density: | 1.258 g/cm3 |
| Melting Point: | 51-54 °C |
| Boiling Point: | 237.1 °C at 760 mmHg |
| Flash Point: | 97.2 °C |
| Hazard Symbols: |
 Xi
|
| Risk Codes: | 36/37/38 |
| Safety: | 26-36/37/39 |
| PSA: | 17.07000 |
| LogP: | 2.68170 |
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- Total:33 Page 1 of 1 1
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Specification
The Ethanone,1-(3-chloro-5-fluorophenyl)-, with the CAS registry number 842140-52-7, is also known as 3-Chloro-5-fluoroacetophenone. This chemical's molecular formula is C8H6ClFO and molecular weight is 172.58. What's more, its systematic name is 1-(3-Chloro-5-fluorophenyl)ethanone. It should be preserved hermetically and put in a cool and dry place.
Physical properties about Ethanone,1-(3-chloro-5-fluorophenyl)- are: (1)ACD/LogP: 2.17; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.17; (4)ACD/LogD (pH 7.4): 2.17; (5)ACD/BCF (pH 5.5): 26.28; (6)ACD/BCF (pH 7.4): 26.28; (7)ACD/KOC (pH 5.5): 361.21; (8)ACD/KOC (pH 7.4): 361.21; (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: 41.16 cm3; (15)Molar Volume: 137.1 cm3; (16)Surface Tension: 35.8 dyne/cm; (17)Density: 1.258 g/cm3; (18)Flash Point: 97.2 °C; (19)Enthalpy of Vaporization: 47.39 kJ/mol; (20)Boiling Point: 237.1 °C at 760 mmHg; (21)Vapour Pressure: 0.0456 mmHg at 25 °C; (22)Melting point: 51-54 °C.
When you are dealing with this chemical, you should be very careful. This chemical is irritant and may cause inflammation to the skin, eyes and respiratory system or other mucous membranes. Therefore, you should wear suitable protective clothing; gloves and eye/face protection. And if in case of contacting with eyes, you should rise immediately with plenty of water and seek medical advice.
You can still convert the following datas into molecular structure:
(1) SMILES: Fc1cc(C(=O)C)cc(Cl)c1
(2) InChI: InChI=1/C8H6ClFO/c1-5(11)6-2-7(9)4-8(10)3-6/h2-4H,1H3
(3) InChIKey: BVKHCVHYQNGCSC-UHFFFAOYAN