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| CAS No.: | 182181-38-0 |
|---|---|
| Name: | 3-Fluoro-4-piperazinylbenzenecarbonitrile |
| Molecular Structure: | |
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| Formula: | C11H12FN3 |
| Molecular Weight: | 205.235 |
| Synonyms: | 1-(4-Cyano-2-fluorophenyl)piperazine;3-Fluoro-4-(piperazin-1-yl)benzonitrile; |
| Density: | 1.23 g/cm3 |
| Boiling Point: | 372.2 °C at 760 mmHg |
| Flash Point: | 178.9 °C |
| PSA: | 39.06000 |
| LogP: | 1.50078 |
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- Total:20 Page 1 of 1 1
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Specification
The CAS registry number of Benzonitrile,3-fluoro-4-(1-piperazinyl)- is 182181-38-0. It belongs to the product categories of Amines and Anilines; Boron, Nitrile, Thio, & TM-Cpds. This chemical's molecular formula is C11H12FN3 and molecular weight is 205.2315. What's more, its systematic name is called 3-Fluoro-4-(piperazin-1-yl)benzonitrile.
Physical properties about Benzonitrile,3-fluoro-4-(1-piperazinyl)- are: (1)ACD/LogP: 1.11; (2)#of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -1.35; (4)ACD/LogD (pH 7.4): 0.35; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 1; (8)ACD/KOC (pH 7.4): 16.72; (9)#H bond acceptors: 3; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 30.27 Å2; (13)Index of Refraction: 1.582; (14)Molar Refractivity: 55.44 cm3; (15)Molar Volume: 165.9 cm3; (16)Polarizability: 21.97×10-24 cm3; (17)Surface Tension: 51.2 dyne/cm; (18)Density: 1.23 g/cm3; (19)Flash Point: 178.9 °C; (20)Enthalpy of Vaporization: 61.93 kJ/mol; (21)Boiling Point: 372.2 °C at 760 mmHg; (22)Vapour Pressure: 9.79E-06 mmHg at 25 °C.
You can still convert the following datas into molecular structure:
(1) SMILES: N#Cc1cc(F)c(cc1)N2CCNCC2
(2) InChI: InChI=1/C11H12FN3/c12-10-7-9(8-13)1-2-11(10)15-5-3-14-4-6-15/h1-2,7,14H,3-6H2
(3) InChIKey: VMOBEAUQUPPPON-UHFFFAOYAP