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CAS No.: | 137553-42-5 |
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Name: | 2-FLUORO-4-IODOBENZONITRILE |
Article Data: | 2 |
Molecular Structure: | |
Formula: | C7H3FIN |
Molecular Weight: | 247.01 |
Synonyms: | 3-Fluoro-4-cyano-1-iodobenzene; |
EINECS: | 604-024-8 |
Density: | 1.98 g/cm3 |
Melting Point: | 103.7-104.6 °C |
Boiling Point: | 264 °C at 760 mmHg |
Flash Point: | 113.4 °C |
Solubility: | Slightly soluble in water. |
Hazard Symbols: | T, Xi |
Risk Codes: | T,Xi:Toxic; "> T,Xi:Toxic; |
PSA: | 23.79000 |
LogP: | 2.30198 |
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The Benzonitrile,2-fluoro-4-iodo- with the CAS number 137553-42-5 is also called 3-Fluoro-4-cyano-1-iodobenzene. The systematic name is 2-fluoro-4-iodobenzonitrile. Its molecular formula is C7H3FIN. This chemical belongs to the following product categories: (1)Aromatic Nitriles; (2)Fluorine Compounds; (3)Iodine Compounds; (4)Nitriles.
The properties of the Benzonitrile,2-fluoro-4-iodo- are: (1)ACD/LogP: 2.53; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.53; (4)ACD/LogD (pH 7.4): 2.53; (5)ACD/BCF (pH 5.5): 49.67; (6)ACD/BCF (pH 7.4): 49.67; (7)ACD/KOC (pH 5.5): 569.78; (8)ACD/KOC (pH 7.4): 569.78; (9)#H bond acceptors: 1; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 0; (12)Polar Surface Area: 23.79 Å2; (13)Index of Refraction: 1.63; (14)Molar Refractivity: 44.35 cm3; (15)Molar Volume: 124.6 cm3; (16)Polarizability: 17.58×10-24cm3; (17)Surface Tension: 51.7 dyne/cm; (18)Enthalpy of Vaporization: 50.18 kJ/mol; (19)Vapour Pressure: 0.00998 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)SMILES: N#Cc1c(F)cc(I)cc1
(2)InChI: InChI=1/C7H3FIN/c8-7-3-6(9)2-1-5(7)4-10/h1-3H
(3)InChIKey: WHQVXHBSTRFRCE-UHFFFAOYAE