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Iodoacetonitrile

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Name

Iodoacetonitrile

EINECS 210-860-0
CAS No. 624-75-9 Density 2.307g/cm3
PSA 23.79000 LogP 0.94498
Solubility Soluble in benzene, alcohol, acetone, ether. Slightly soluble in water. Insoluble in hexane. Melting Point N/A
Formula C2H2IN Boiling Point 185.1 °C at 760 mmHg
Molecular Weight 166.949 Flash Point 86.1 °C
Transport Information UN 3265 Appearance clear red to brown liquid
Safety 26-36/37/39-45-24/25 Risk Codes 22-34-36/37/38-23/24/25
Molecular Structure Molecular Structure of 624-75-9 (Iodoacetonitrile) Hazard Symbols CorrosiveC; ToxicT
Synonyms

1-Iodoacetonitrile;Cyanoiodomethane;Cyanomethyl iodide;Iodoacetonitrile;Iodomethyl cyanide;NSC81208;

Article Data 15

Iodoacetonitrile Specification

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

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