(4-chlorophenyl)triethoxysilane

• ChemBase ID: 141738
• Molecular Formular: C12H19ClO3Si
• Molecular Mass: 274.81596
• Monoisotopic Mass: 274.07919868
• SMILES: CCO[Si](c1ccc(cc1)Cl)(OCC)OCC
• Canonical SMILES: CCO[Si](c1ccc(cc1)Cl)(OCC)OCC
• InChI: InChI=1S/C12H19ClO3Si/c1-4-14-17(15-5-2,16-6-3)12-9-7-11(13)8-10-12/h7-10H,4-6H2,1-3H3
• InChIKey: AFILDYMJSTXBAR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4-chlorophenyl)triethoxysilane
• IUPAC Traditional name: (4-chlorophenyl)triethoxysilane
• Synonyms: 1-Chloro-4-triethoxysilylbenzene; (4-Chlorophenyl)triethoxysilane; 氯代苯基三乙氧基硅烷; (4-氯苯基)三乙氧基硅烷

Database IDs

• CAS Number: 21700-74-3
• EC Number: 244-533-9
• MDL Number: MFCD00053217
• PubChem SID: 162235972; 24881725
• PubChem CID: 89018

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.7678
• LogD (pH = 7.4): 3.7678
• Log P: 3.7678
• Molar Refractivity: 65.6656 cm^3
• Polarizability: 28.264978 Å^3
• Polar Surface Area: 27.69 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 82-84 °C/0.07 mmHg(lit.)
• Flash Point: >110 °C; >230 °F
• Density: 1.069 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.474(lit.)

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, half-mask respirator (US), multi-purpose combination respirator cartridge (US)

Product Information

• Purity: 97%
• Linear Formula: ClC6H4Si(OC2H5)3

DETAILS

Sigma Aldrich - 597910

Application
A silicon-based nucleophile shown to be reactive in Pd-catalyzed cross-coupling reactions.1
Packaging
1 g in glass bottle