Phenyltriethoxysilane

Reported in EPA TSCA Inventory.

The IUPAC name of Phenyltriethoxysilane is triethoxy(phenyl)silane. With the CAS registry number 780-69-8, it is also named as Silane, triethoxyphenyl-. The product's categories are Si (Classes of Silicon Compounds); Si-O Compounds; Trialkoxysilanes; Phenyl Silanes, and the other registry number is 155684-09-6. Besides, it is colorless transparent liquid, which should be stored in dry inert gas in closed, cool and dry place. Moreover, this chemical is insoluble in water and moisture sensitive.

The other characteristics of this product can be summarized as: (1)EINECS: 212-305-8; (2)ACD/LogP: 2.99; (3)# of Rule of 5 Violations: 0; (4)ACD/LogD (pH 5.5): 2.99; (5)ACD/LogD (pH 7.4): 2.99; (6)ACD/BCF (pH 5.5): 110.26; (7)ACD/BCF (pH 7.4): 110.26; (8)ACD/KOC (pH 5.5): 1008.23; (9)ACD/KOC (pH 7.4): 1008.23; (10)H bond acceptors: 3; (11)H bond donors: 0; (12)Freely Rotating Bonds: 7; (13)Index of Refraction: 1.475; (14)Molar Refractivity: 68.51 cm³; (15)Molar Volume: 243.1 cm³; (16)Surface Tension: 29.1 dyne/cm; (17)Density: 0.98 g/cm³; (18)Flash Point: 102.5 °C; (19)Melting Point:<-50 °C; (20)Enthalpy of Vaporization: 45.41 kJ/mol; (21)Boiling Point: 236.5 °C at 760 mmHg; (22)Vapour Pressure: 0.0724 mmHg at 25 °C.

Preparation of Phenyltriethoxysilane: this chemical can be prepared by Ethanol and Trichloro-phenyl-silane.



This reaction needs cyclohexen and SnCl₄ at ambient temperature. The reaction time is 1 hour. The yield is 58.8 %.

Uses of Phenyltriethoxysilane: this chemical is used as other silanes and siloxanes intermediates which can improve thermal stability of other silanes. Additionally, it is used as hydrophobic additive to other silane coupling agents which is used for hydrophobic surface treatment. And it is also used as a crosslinker in RTV silicone elastomers. In addition, it can react with 2,8,9-Trioxa-5-aza-1-bora-bicyclo[3.3.3]undecane to get 1-Phenyl-2,8,9-trioxa-5-aza-1-sila-bicyclo[3.3.3]undecane.



This reaction needs NaOEt and Dimethylformamide at temperature of 80 °C for 2 hours. The yield is 95 %.

When you are using this chemical, please be cautious about it as the following: Phenyltriethoxysilane is flammable, so please keep away from sources of ignition. It is also harmful in contact with skin. You should wear suitable gloves and eye/face protection. And please avoid contact with skin and eyes. Furthermore, in case of contact with eyes, please rinse immediately with plenty of water and seek medical advice.

People can use the following data to convert to the molecule structure.
(1)SMILES:O(CC)[Si](OCC)(OCC)c1ccccc1
(2)InChI:InChI=1/C12H20O3Si/c1-4-13-16(14-5-2,15-6-3)12-10-8-7-9-11-12/h7-11H,4-6H2,1-3H3
(3)InChIKey:JCVQKRGIASEUKR-UHFFFAOYAN
(4)Std. InChI:InChI=1S/C12H20O3Si/c1-4-13-16(14-5-2,15-6-3)12-10-8-7-9-11-12/h7-11H,4-6H2,1-3H3
(5)Std. InChIKey:JCVQKRGIASEUKR-UHFFFAOYSA-N

The toxicity data is as follows:

Organism	Test Type	Route	Reported Dose (Normalized Dose)	Effect	Source
rabbit	LD50	skin	3180uL/kg (3.18mL/kg)		Toxicology and Applied Pharmacology. Vol. 28, Pg. 313, 1974.
rat	LD50	oral	2830uL/kg (2.83mL/kg)		Toxicology and Applied Pharmacology. Vol. 28, Pg. 313, 1974.