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2996-92-1

Basic Information
CAS No.: 2996-92-1
Name: Benzene,(trimethoxysilyl)-
Molecular Structure:
Molecular Structure of 2996-92-1 (Benzene,(trimethoxysilyl)-)
Formula: C9H14O3Si
Molecular Weight: 198.32
Synonyms: Silane,trimethoxyphenyl- (6CI,7CI,8CI,9CI);(Trimethoxysilyl)benzene;A 153(silane derivative);AY 43-040;AZ 6207;Dynasylan 9165;Huls/ Petrarch 04330;KBM 103;LS 2570;LS 2750;NSC 93925;P 0330;PO 330;PTS 31;PhTMO;PhTMS;TSL 8173;Trimethoxyphenylsilane;X 40-175;Z6071;Z 6124;
EINECS: 221-066-9
Density: 1.02 g/cm3
Melting Point: -25 °C
Boiling Point: 185.7 °C at 760 mmHg
Flash Point: 63.8 °C
Solubility: Reacts with water.
Appearance: colorless or yellow-wish transparent liquid
Hazard Symbols: ToxicT,IrritantXi,HarmfulXn
Risk Codes: 10-36/37/38-68/20/21/22-20/21/22
Safety: 7-16-26-36/37-45-37/39-36
Transport Information: UN 1992 3/PG 3
PSA: 27.69000
LogP: 0.77170
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Specification

The IUPAC name of Phenyltrimethoxysilane is trimethoxy(phenyl)silane. With the CAS registry number 2996-92-1, it is also named as Silane, phenyltrimethoxy-. The product's categories are Functional Materials; Si (Classes of Silicon Compounds); Silane Coupling Agents; Silane Coupling Agents (Intermediates); Si-O Compounds; Trialkoxysilanes; Phenyl Silanes, and the other registry numbers are 155684-43-8 and 46143-12-8. Besides, it is colorless transparent liquid and moisture sensitive, which should be stored in closed, cool and dry place. In addition, its molecular formula is C9H14O3Si and molecular weight is 198.29.

The other characteristics of this product can be summarized as: (1)EINECS: 221-066-9; (2)ACD/LogP: 1.40; (3)# of Rule of 5 Violations: 0; (4)ACD/LogD (pH 5.5): 1.4; (5)ACD/LogD (pH 7.4): 1.4; (6)ACD/BCF (pH 5.5): 6.78; (7)ACD/BCF (pH 7.4): 6.78; (8)ACD/KOC (pH 5.5): 136.9; (9)ACD/KOC (pH 7.4): 136.9; (10)H bond acceptors: 3; (11)H bond donors: 0; (12)Freely Rotating Bonds: 4; (13)Polar Surface Area: 27.69 Å2; (14)Index of Refraction: 1.474; (15)Molar Refractivity: 54.61 cm3; (16)Molar Volume: 193.9 cm3; (17)Polarizability: 21.65×10-24cm3; (18)Surface Tension: 27.6 dyne/cm; (19)Density: 1.02 g/cm3; (20)Flash Point: 63.8 °C; (21)Melting Point: -25 °C; (22)Enthalpy of Vaporization: 40.46 kJ/mol; (23)Boiling Point: 185.7 °C at 760 mmHg; (24)Vapour Pressure: 0.944 mmHg at 25 °C.

Preparation of Phenyltrimethoxysilane: this chemical can be prepared by Silicic acid tetramethyl ester and Trichloro-phenyl-silane.



This reaction will occur at temperature of 20 - 22 °C. The reaction time is 70 hours. The yield is 89 %.

Uses of Phenyltrimethoxysilane: this chemical is mainly used for the preparation of polymeric organic silicon compounds. Furthermore, it can react with 1-(4-Iodo-phenyl)-ethanone to get 1-Biphenyl-4-yl-ethanone.



This reaction needs Bis(dibenzylideneacetone)palladium, tetrabutylammonium fluoride, Dimethylformamide and Tetrahydrofuran at temperature of 95 °C. The reaction time is 2 hours. The yield is 58 %.

When you are using this chemical, please be cautious about it as the following: Phenyltrimethoxysilane is possible risk of irreversible effects through inhalation, in contact with skin and if swallowed. And it is flammable and irritating to eyes, respiratory system and skin. You should keep container tightly closed. You also should keep it away from sources of ignition. And when use it, you should wear suitable protective clothing, gloves and eye/face protection. Moreover, in case of contact with eyes, please rinse immediately with plenty of water and seek medical advice. Additionally, in case of accident or if you feel unwell, seek medical advice immediately (show the label whenever possible.)

People can use the following data to convert to the molecule structure.
(1)SMILES:O(C)[Si](OC)(OC)c1ccccc1
(2)InChI:InChI=1/C9H14O3Si/c1-10-13(11-2,12-3)9-7-5-4-6-8-9/h4-8H,1-3H3
(3)InChIKey:ZNOCGWVLWPVKAO-UHFFFAOYAZ
(4)Std. InChI:InChI=1S/C9H14O3Si/c1-10-13(11-2,12-3)9-7-5-4-6-8-9/h4-8H,1-3H3
(5)Std. InChIKey:ZNOCGWVLWPVKAO-UHFFFAOYSA-N

The toxicity data is as follows:

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 intravenous 180mg/kg (180mg/kg)   U.S. Army Armament Research & Development Command, Chemical Systems Laboratory, NIOSH Exchange Chemicals. Vol. NX#04066,