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| CAS No.: | 23516-85-0 |
|---|---|
| Name: | 4'-CYANO-2,2,2-TRIFLUOROACETOPHENONE |
| Article Data: | 9 |
| Molecular Structure: | |
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| Formula: | C9H4F3NO |
| Molecular Weight: | 199.132 |
| Synonyms: | 4-CYANO-2,2,2-TRIFLUOROACETOPHENONE;4-(2,2,2-trifluoroacetyl)benzonitrile;Benzonitrile, 4-(trifluoroacetyl)-;4-(cyano)-α,α,α-trifluoroacetophenone |
| Density: | 1.36 g/cm3 |
| Boiling Point: | 269.5 °C at 760 mmHg |
| Flash Point: | 116.8 °C |
| PSA: | 40.86000 |
| LogP: | 2.30328 |
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- Total:16 Page 1 of 1 1
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Specification
The CAS registry number of Benzonitrile, 4-(trifluoroacetyl)- is 23516-85-0. This chemical's molecular formula is C9H4F3NO and molecular weight is 199.13. What's more, its systematic name is called 4-(triFluoroacetyl)benzonitrile.
Physical properties about this chemical are: (1)ACD/LogP: 1.70; (2)#of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.7; (4)ACD/LogD (pH 7.4): 1.7; (5)ACD/BCF (pH 5.5): 11.62; (6)ACD/BCF (pH 7.4): 11.62; (7)ACD/KOC (pH 5.5): 201.38; (8)ACD/KOC (pH 7.4): 201.38; (9)#H bond acceptors: 2; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 40.86 Å2; (13)Index of Refraction: 1.474; (14)Molar Refractivity: 41.05 cm3; (15)Molar Volume: 145.9 cm3; (16)Polarizability: 16.27×10-24 cm3; (17)Surface Tension: 37.1 dyne/cm; (18)Density: 1.36 g/cm3; (19)Flash Point: 116.8 °C; (20)Enthalpy of Vaporization: 50.76 kJ/mol; (21)Boiling Point: 269.5 °C at 760 mmHg; (22)Vapour Pressure: 0.00723 mmHg at 25 °C.
You can still convert the following datas into molecular structure:
(1) SMILES: N#Cc1ccc(cc1)C(=O)C(F)(F)F
(2) InChI: InChI=1/C9H4F3NO/c10-9(11,12)8(14)7-3-1-6(5-13)2-4-7/h1-4H
(3) InChIKey: NBHZKHMJVZRCIY-UHFFFAOYAC