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CAS No.: | 98-13-5 |
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Name: | Phenyltrichlorosilane |
Article Data: | 123 |
Molecular Structure: | |
Formula: | C6H5Cl3Si |
Molecular Weight: | 211.55 |
Synonyms: | Silane,trichlorophenyl- (8CI,9CI);(Trichlorosilyl)benzene;KA 103;NSC 77080;Phenylsilicon trichloride;Silicon phenyl trichloride;TSL 8063;Trichlorophenylsilane; |
EINECS: | 202-640-8 |
Density: | 1.31 g/cm3 |
Melting Point: | -127 °C |
Boiling Point: | 201 °C at 760 mmHg |
Flash Point: | 87.5 °C |
Solubility: | reacts with water |
Appearance: | Colorless transparent liquid |
Hazard Symbols: | C |
Risk Codes: | 21-34 |
Safety: | 26-36/37/39-45 |
Transport Information: | UN 1804 8/PG 2 |
PSA: | 0.00000 |
LogP: | 2.54890 |
EPA Extremely Hazardous Substances List. Reported in EPA TSCA Inventory.
DOT Classification: 8; Label: Corrosive
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)2SiCl2 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 |
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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. |