Iodoacetonitrile

The Iodoacetonitrile, with CAS registry number 624-75-9, belongs to the following product categories: (1)C1 to C5; (2)Cyanides/Nitriles; (3)Nitrogen Compounds. It has the systematic name of iodoacetonitrile. This chemical is a kind of clear red to brown liquid. And this chemical should be stored at the temperature of 0-6°C.

Physical properties of Iodoacetonitrile: (1)ACD/LogP: 0.60; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.6; (4)ACD/LogD (pH 7.4): 0.6; (5)ACD/BCF (pH 5.5): 1.68; (6)ACD/BCF (pH 7.4): 1.68; (7)ACD/KOC (pH 5.5): 50.44; (8)ACD/KOC (pH 7.4): 50.44; (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: 1.569; (14)Molar Refractivity: 24.19 cm³; (15)Molar Volume: 73.7 cm³; (16)Polarizability: 9.59×10^-24cm³; (17)Surface Tension: 47.8 dyne/cm; (18)Enthalpy of Vaporization: 42.13 kJ/mol; (19)Vapour Pressure: 0.71 mmHg at 25°C.

Uses of Iodoacetonitrile: it can be used to produce pyrrol-2-yl-acetonitrile. This reaction will need reagents FeSO₄^.₇H₂O, 35% H₂O₂, DMSO. The yield is about 73%.

When you are using this chemical, please be cautious about it as the following:
The Iodoacetonitrile is harmful if swallowed. This chemical is toxic by inhalation, in contact with skin and if swallowed. It may cause burns. And this chemical irritates to eyes, respiratory system and skin. When use it, wear suitable protective clothing, gloves and eye/face protection. If contact with eyes, rinse immediately with plenty of water and seek medical advice. In case of accident or if you feel unwell, seek medical advice immediately (show the label whenever possible.)

You can still convert the following datas into molecular structure:
(1)SMILES: ICC#N
(2)InChI: InChI=1/C2H2IN/c3-1-2-4/h1H2
(3)InChIKey: VODKOOOHHCAWFR-UHFFFAOYAT
(4)Std. InChI: InChI=1S/C2H2IN/c3-1-2-4/h1H2
(5)Std. InChIKey: VODKOOOHHCAWFR-UHFFFAOYSA-N