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Benzene,1-chloro-4-(triethoxysilyl)-

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Name

Benzene,1-chloro-4-(triethoxysilyl)-

EINECS 244-533-9
CAS No. 21700-74-3 Density 1.08 g/cm3
PSA 27.69000 LogP 2.59540
Solubility N/A Melting Point <0°C
Formula C12H19ClO3Si Boiling Point 180.8 °C at 760 mmHg
Molecular Weight 274.82 Flash Point 90.6 °C
Transport Information N/A Appearance N/A
Safety 26-36/37/39 Risk Codes 36/37/38
Molecular Structure Molecular Structure of 21700-74-3 (CHLOROPHENYLTRIETHOXYSILANE) Hazard Symbols N/A
Synonyms

p-Chlorophenyltriethoxysilane7%;

Article Data 8

Benzene,1-chloro-4-(triethoxysilyl)- Specification

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

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