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CAS No.: | 52107-68-3 |
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Name: | 5-iodo-2-methylbenzenecarbonitrile |
Article Data: | 3 |
Molecular Structure: | |
Formula: | C8H6IN |
Molecular Weight: | 243.047 |
Synonyms: | o-Tolunitrile, 5-iodo- (7CI);5-Iodo-2-methylbenzonitrile; |
Density: | 1.78 g/cm3 |
Boiling Point: | 275.8 °C at 760 mmHg |
Flash Point: | 120.6 °C |
PSA: | 23.79000 |
LogP: | 2.47128 |
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The Benzonitrile, 5-iodo-2-methyl- is an organic compound with the molecular formula C8H6IN. Its CAS registry number is 52107-68-3 and its IUPAC name is 5-Iodo-2-methylbenzonitrile. What's more, the chemical's molecular weight is 243.0444.
Physical properties about Benzonitrile, 5-iodo-2-methyl- are: (1)ACD/LogP: 3.21; (2)#of Rule of 5 Violations: 0; (3)#H bond acceptors: 1; (4)#H bond donors: 0; (5)#Freely Rotating Bonds: 0; (6)Polar Surface Area: 23.79 Å2; (7)Index of Refraction: 1.638; (8)Molar Refractivity: 48.86 cm3; (9)Molar Volume: 135.8 cm3; (10)Polarizability: 19.37×10-24 cm3; (11)Surface Tension: 52.2 dyne/cm; (12)Density: 1.78 g/cm3; (13)Flash Point: 120.6 °C; (14)Enthalpy of Vaporization: 51.43 kJ/mol; (15)Boiling Point: 275.8 °C at 760 mmHg; (16)Vapour Pressure: 0.00497 mmHg at 25 °C.
You can still convert the following datas into molecular structure:
(1) SMILES: Ic1cc(C#N)c(cc1)C
(2) InChI: InChI=1/C8H6IN/c1-6-2-3-8(9)4-7(6)5-10/h2-4H,1H3
(3) InChIKey: QPGQEWLZKVSLPK-UHFFFAOYAH