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Phenyltrichlorosilane

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Phenyltrichlorosilane

EINECS 202-640-8
CAS No. 98-13-5 Density 1.31 g/cm3
PSA 0.00000 LogP 2.54890
Solubility reacts with water Melting Point -127 °C
Formula C6H5Cl3Si Boiling Point 201 °C at 760 mmHg
Molecular Weight 211.55 Flash Point 87.5 °C
Transport Information UN 1804 8/PG 2 Appearance Colorless transparent liquid
Safety 26-36/37/39-45 Risk Codes 21-34
Molecular Structure Molecular Structure of 98-13-5 (Phenyltrichlorosilane) Hazard Symbols CorrosiveC
Synonyms

Silane,trichlorophenyl- (8CI,9CI);(Trichlorosilyl)benzene;KA 103;NSC 77080;Phenylsilicon trichloride;Silicon phenyl trichloride;TSL 8063;Trichlorophenylsilane;

Article Data 123

Phenyltrichlorosilane Consensus Reports

EPA Extremely Hazardous Substances List. Reported in EPA TSCA Inventory.

Phenyltrichlorosilane Standards and Recommendations

DOT Classification:  8; Label: Corrosive

Phenyltrichlorosilane Specification

The Trichlorophenylsilane, with the CAS registry number 98-13-5 and EINECS registry number 202-640-8, has the systematic name of trichloro(phenyl)silane. It is a kind of colorless transparent liquid with a pungent odor, and belogns to the following product categories: Organics; Functional Materials; Si (Classes of Silicon Compounds); Si-Cl Compounds; Silane Coupling Agents; Silane Coupling Agents (Intermediates); Trichlorosilanes; Phenyl Silanes. And the molecular formula of this chemical is C6H5Cl3Si. What's more, it will decompose by moisture or water to hydrochloric acid with evolution of heat. In addition, it is used as intermediate in the produce of silicones, and it is also used to produce phenyl silicone resin.

The physical properties of Trichlorophenylsilane are as following: (1)ACD/LogP: 5.94; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 5.94; (4)ACD/LogD (pH 7.4): 5.94; (5)ACD/BCF (pH 5.5): 19349.05; (6)ACD/BCF (pH 7.4): 19349.05; (7)ACD/KOC (pH 5.5): 40735.89; (8)ACD/KOC (pH 7.4): 40735.89; (9)#H bond acceptors: 0; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 0 Å2; (13)Index of Refraction: 1.536; (14)Molar Refractivity: 50 cm3; (15)Molar Volume: 160.3 cm3; (16)Polarizability: 19.82×10-24cm3; (17)Surface Tension: 31.6 dyne/cm; (18)Density: 1.31 g/cm3; (19)Flash Point: 87.5 °C; (20)Enthalpy of Vaporization: 41.93 kJ/mol; (21)Boiling Point: 201 °C at 760 mmHg; (22)Vapour Pressure: 0.447 mmHg at 25°C.

Preparation: This chemical can be prepared by chlorobenzene and ganister sand in the presence of catalyst copper.
Main reaction:          Si+2C6H5Cl→(C6H5)2SiCl                 Si+3C6H5Cl→C6H5Cl3Si+C6H5.C6H5
Subsidiary reaction:  Si+4C6H5Cl→SiCl4+2C12H10+C6H6

You should be cautious while dealing with this chemical. It is harmful in contact with skin, and may also cause burns. Therefore, you had better take the following instructions: Wear suitable protective clothing, gloves and eye/face protection, and in case of contacting with eyes, rinse immediately with plenty of water and seek medical advice; In case of accident or if you feel unwell, seek medical advice immediately (show label where possible).

You can still convert the following datas into molecular structure:
(1)SMILES: Cl[Si](Cl)(Cl)c1ccccc1
(2)InChI: InChI=1/C6H5Cl3Si/c7-10(8,9)6-4-2-1-3-5-6/h1-5H
(3)InChIKey: ORVMIVQULIKXCP-UHFFFAOYAP

The toxicity data is as follows:

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LC50 inhalation 330mg/m3/2H (330mg/m3)   Toksikologiya Novykh Promyshlennykh Khimicheskikh Veshchestv. Toxicology of New Industrial Chemical Substances. For English translation, see TNICS*. Vol. 3, Pg. 23, 1961.
mouse LD50 intravenous 100mg/kg (100mg/kg)   U.S. Army Armament Research & Development Command, Chemical Systems Laboratory, NIOSH Exchange Chemicals. Vol. NX#04051,
rabbit LD50 skin 890uL/kg (0.89mL/kg)   AMA Archives of Industrial Hygiene and Occupational Medicine. Vol. 10, Pg. 61, 1954.
rat LD50 oral 2390mg/kg (2390mg/kg)   AMA Archives of Industrial Hygiene and Occupational Medicine. Vol. 10, Pg. 61, 1954.

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