CHLOROPHENYLTRIETHOXYSILANE

The Benzene,1-chloro-4-(triethoxysilyl)-, with the CAS registry number of 21700-74-3, is also known as p-Chlorophenyltriethoxysilane7%. Its EINECS registry number is 244-533-9. This chemical's molecular formula is C₁₂H₁₉ClO₃Si and molecular weight is 274.82. What's more, its IUPAC name is (4-Chlorophenyl)-triethoxysilane. In addition, it must be placed in a dry, cool place.

Physical properties about the Benzene,1-chloro-4-(triethoxysilyl)- are: (1)ACD/LogP: 1.76; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.76; (4)ACD/LogD (pH 7.4): 1.76; (5)ACD/BCF (pH 5.5): 12.73; (6)ACD/BCF (pH 7.4): 12.73; (7)ACD/KOC (pH 5.5): 215.06; (8)ACD/KOC (pH 7.4): 215.06; (9)#H bond acceptors: 3; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 0; (12)Polar Surface Area: 35.53 Å²; (13)Index of Refraction: 1.584; (14)Molar Refractivity: 32.54 cm³; (15)Molar Volume: 97.1 cm³; (16)Surface Tension: 49.9 dyne/cm; (17)Density: 1.401 g/cm³; (18)Flash Point: 90.6 °C; (19)Enthalpy of Vaporization: 41.71 kJ/mol; (20)Boiling Point: 180.8 °C at 760 mmHg; (21)Vapour Pressure: 0.879 mmHg at 25 °C.

Preparation: this chemical is prepared by reaction of (4-Chloro-phenyl)-triethoxy-silane with Chlorobenzene. The reaction needs reagent i-Pr₂NEt and solvent 1-Methyl-pyrrolidin-2-one. The reaction time is 4 h with reaction temperature of 20 °C. The yield is about 72 %.

Uses: it is used to produce other chemicals. For example, it is used to produce 1-Chloro-4-cyclohex-2-enyl-benzene. This reaction needs reagent TBAF and Pd(dba)₂. Meanwhile, it needs solvent Tetrahydrofuran. The reaction time is 12 h with reaction temperature of 60 °C. The yield is about 87 %.

When you are using this chemical, please be cautious about it as the following:
As a chemical, it is irritating to eyes, respiratory system and skin. If contact with eyes accidently, rinse immediately with plenty of water and seek medical advice. In addition, during using it, wear suitable protective clothing, gloves and eye/face protection.

You can still convert the following datas into molecular structure:
(1) SMILES: O=C1Oc2ccccc2O1
(2) InChI: InChI=1/C7H4O3/c8-7-9-5-3-1-2-4-6(5)10-7/h1-4H
(3) InChIKey: NZPSDGIEKAQVEZ-UHFFFAOYAF