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| CAS No.: | 130723-54-5 |
|---|---|
| Name: | 3-IODOPHENYLACETONITRILE |
| Molecular Structure: | |
|
|
|
| Formula: | C8H6IN |
| Molecular Weight: | 243.047 |
| Synonyms: | (3-Iodophenyl)acetonitrile; |
| EINECS: | -0 |
| Density: | 1.764g/cm3 |
| Melting Point: | 34-38 °C(lit.) |
| Boiling Point: | 308.6 °C at 760 mmHg |
| Flash Point: | 140.4 °C |
| Solubility: | Insoluble in water |
| Hazard Symbols: |
 Xi
|
| Risk Codes: | 20/21/22-36/37/38 |
| Safety: | 36/37 |
| Transport Information: | UN 3335 |
| PSA: | 23.79000 |
| LogP: | 2.35728 |
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Specification
The 3-Iodophenylacetonitrile with the CAS number 130723-54-5 is also called Benzeneacetonitrile,3-iodo-. The IUPAC name is 2-(3-iodophenyl)acetonitrile. Its molecular formula is C8H6IN. This chemical belongs to the following product categories: (1)C8 to C9; (2)Cyanides/Nitriles; (3)Nitrogen Compounds.
The properties of the 3-Iodophenylacetonitrile are: (1)ACD/LogP: 2.48; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.48; (4)ACD/LogD (pH 7.4): 2.48; (5)ACD/BCF (pH 5.5): 45.22; (6)ACD/BCF (pH 7.4): 45.22; (7)ACD/KOC (pH 5.5): 532.72; (8)ACD/KOC (pH 7.4): 532.72; (9)#H bond acceptors: 1; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 23.79 Å2; (13)Index of Refraction: 1.624; (14)Molar Refractivity: 48.62 cm3; (15)Molar Volume: 137.7 cm3; (16)Polarizability: 19.27×10-24cm3; (17)Surface Tension: 50.8 dyne/cm; (18)Enthalpy of Vaporization: 54.93 kJ/mol; (19)Vapour Pressure: 0.000674 mmHg at 25°C.
While using this chemical, you should be very cautious. This chemical is harmful by inhalation, in contact with skin and if swallowed. It is not only irritating to skin, but also irritating to eyes and respiratory system. Therefore, you should take the following instructions. Firstly, you should wear suitable protective clothing and gloves. Then in case of contact with eyes, you should rinse immediately with plenty of water and seek medical advice.
You can still convert the following datas into molecular structure:
(1)SMILES: Ic1cc(ccc1)CC#N
(2)InChI: InChI=1/C8H6IN/c9-8-3-1-2-7(6-8)4-5-10/h1-3,6H,4H2
(3)InChIKey: LVOKGAHCTHNWIL-UHFFFAOYAA