3-(TRIMETHYLSILYL)PROPIOLIC ACID

The CAS register number of 3-(Trimethylsilyl)propynoic acid is 5683-31-8. It also can be called as 2-Propynoic acid,3-(trimethylsilyl)- and the systematic name about this chemical is 3-(trimethylsilyl)prop-2-ynoic acid. The molecular formula about this chemical is C₆H₁₀O₂Si and molecular weight is 142.23.

Physical properties about 3-(Trimethylsilyl)propynoic acid are: (1)ACD/LogP: 2.19; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -1.19; (4)ACD/LogD (pH 7.4): -1.55; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 1; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 2; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 26.3Ų; (13)Index of Refraction: 1.452; (14)Molar Refractivity: 38.13 cm³; (15)Molar Volume: 141.2 cm³; (16)Polarizability: 15.11x10^-24cm³; (17)Surface Tension: 29.7 dyne/cm; (18)Enthalpy of Vaporization: 50.18 kJ/mol; (19)Boiling Point: 219.1 °C at 760 mmHg; (20)Vapour Pressure: 0.046 mmHg at 25°C.

Preparation: this chemical can be prepared by chloro-trimethyl-silane and propiolic acid dianion. The yield is about 70%.

Uses of 3-(Trimethylsilyl)propynoic acid: it can be used to produce 3-Trimethylsilylacrylsaeure. This reaction will need reagent H₂. The yield is about 88%.

When you are using this chemical, please be cautious about it as the following:
This chemical is irritating to eyes, respiratory system and skin. When you are using it, wear suitable protective clothing. In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C(O)C#C[Si](C)(C)C
(2)InChI: InChI=1/C6H10O2Si/c1-9(2,3)5-4-6(7)8/h1-3H3,(H,7,8)
(3)InChIKey: IPEATTYBFBRNEB-UHFFFAOYAU
(4)Std. InChI: InChI=1S/C6H10O2Si/c1-9(2,3)5-4-6(7)8/h1-3H3,(H,7,8)
(5)Std. InChIKey: IPEATTYBFBRNEB-UHFFFAOYSA-N