BIS(TRIMETHYLSTANNYL)ACETYLENE

The Bis(trimethylstannyl)acetylene with the CAS number 2117-50-2 is also called Stannane,1,1'-(1,2-ethynediyl)bis[1,1,1-trimethyl-. The IUPAC name is trimethyl(2-trimethylstannylethynyl)stannane. The molecular formula is C₈H₁₈Sn₂. The EINECS registry number is 218-324-8. This chemical belongs to the following product categories: (1)Organometallic Reagents; (2)Organotins.

The properties of the chemical are: (1)ACD/LogP: 8.67; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 8.67; (4)ACD/LogD (pH 7.4): 8.67; (5)ACD/BCF (pH 5.5): 1000000; (6)ACD/BCF (pH 7.4): 1000000; (7)ACD/KOC (pH 5.5): 1245131.75; (8)ACD/KOC (pH 7.4): 1245131.75; (9)#H bond acceptors: 0; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 0 Å²; (13)Enthalpy of Vaporization: 43.72 kJ/mol; (14)Vapour Pressure: 0.177 mmHg at 25°C.

Uses: This chemical can react with 3-bromo-2-ethyl-5-methyl-hexa-3,4-dienoic acid methyl ester to prepare 2,7-diethyl-3,6-bis-(2-methyl-propenylidene)-oct-4-ynedioic acid dimethyl ester. This reaction needs catalyst (PPh₃)₄Pd 10 mol percent and solvent 1-methyl-pyrrolidin-2-one at temperature of 25 °C. The reaction time is 18 hours. The yield is 55%. This reaction is Stille cross-coupling.

While using this chemical, you should be very cautious. This chemical is very toxic by inhalation, in contact with skin and if swallowed. And it is very toxic to aquatic organisms, may cause long-term adverse effects in the aquatic environment. Therefore, you should take the following instructions: (1)In case of contact with eyes, you should rinse immediately with plenty of water and seek medical advice; (2)you should take off immediately all contaminated clothing; (3)After contact with skin, you should wash immediately with plenty of soap-suds; (4)In case of accident or if you feel unwell, you should seek medical advice immediately (show the label whenever possible); (5)This material and its container must be disposed of as hazardous waste; (6)Avoid This chemical release to the environment. Refer to special instructions / safety data sheets.

You can still convert the following datas into molecular structure:
(1)SMILES: C(#C[Sn](C)(C)C)[Sn](C)(C)C
(2)InChI: InChI=1/C2.6CH3.2Sn/c1-2;;;;;;;;/h;6*1H3;;/rC8H18Sn2/c1-9(2,3)7-8-10(4,5)6/h1-6H3
(3)InChIKey: CDIFRACRLLNHOO-LUKLOUEIAL