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CAS No.: | 519059-09-7 |
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Name: | Benzeneacetonitrile, 3-cyano-4-fluoro- (9CI) |
Article Data: | 1 |
Molecular Structure: | |
Formula: | C9H5FN2 |
Molecular Weight: | 160.151 |
Synonyms: | 5-(cyanomethyl)-2-fluorobenzonitrile;benzeneacetonitrile, 3-cyano-4-fluoro-; |
Density: | 1.21 g/cm3 |
Boiling Point: | 302 °C at 760 mmHg |
Flash Point: | 136.4 °C |
PSA: | 47.58000 |
LogP: | 1.76346 |
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The Benzeneacetonitrile, 3-cyano-4-fluoro- (9CI), with the CAS registry number 519059-09-7, has the systematic name of 5-(cyanomethyl)-2-fluorobenzonitrile. It belongs to the product category of Halide. And the molecular formula of this chemical is C9H5FN2. In addition, it should be stored in the dry and cool environment.
The physical properties of Benzeneacetonitrile, 3-cyano-4-fluoro- (9CI) are as following: (1)ACD/LogP: 0.74; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.74; (4)ACD/LogD (pH 7.4): 0.74; (5)ACD/BCF (pH 5.5): 2.14; (6)ACD/BCF (pH 7.4): 2.14; (7)ACD/KOC (pH 5.5): 60; (8)ACD/KOC (pH 7.4): 60; (9)#H bond acceptors: 2; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 1P; (12)olar Surface Area: 47.58 Å2; (13)Index of Refraction: 1.53; (14)Molar Refractivity: 40.63 cm3; (15)Molar Volume: 131.4 cm3; (16)Polarizability: 16.1×10-24cm3; (17)Surface Tension: 49.2 dyne/cm; (18)Density: 1.21 g/cm3; (19)Flash Point: 136.4 °C; (20)Enthalpy of Vaporization: 54.21 kJ/mol; (21)Boiling Point: 302 °C at 760 mmHg; (22)Vapour Pressure: 0.00102 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)SMILES: N#Cc1cc(ccc1F)CC#N
(2)InChI: InChI=1/C9H5FN2/c10-9-2-1-7(3-4-11)5-8(9)6-12/h1-2,5H,3H2
(3)InChIKey: KRNCZBBJZSYHMX-UHFFFAOYAK