trimethyl(pentafluorophenyl)silane

• ChemBase ID: 9659
• Molecular Formular: C9H9F5Si
• Molecular Mass: 240.245276
• Monoisotopic Mass: 240.03936792
• SMILES: [Si](C)(C)(C)c1c(F)c(F)c(c(c1F)F)F
• Canonical SMILES: Fc1c(F)c(F)c(c(c1F)[Si](C)(C)C)F
• InChI: InChI=1S/C9H9F5Si/c1-15(2,3)9-7(13)5(11)4(10)6(12)8(9)14/h1-3H3
• InChIKey: GABHTFORECKGBB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: trimethyl(pentafluorophenyl)silane
• IUPAC Traditional name: trimethyl(pentafluorophenyl)silane
• Synonyms: Pentafluorophenyl(trimethyl)silane; Trimethyl(pentafluorophenyl)silane; (Pentafluorophenyl)trimethylsilane; Trimethyl(pentafluorophenyl)silane; (五氟苯基)三甲基硅烷; 三甲基五氟苯基硅烷

Database IDs

• CAS Number: 1206-46-8
• MDL Number: MFCD00092630
• Beilstein Number: 2942734
• PubChem SID: 24864299; 160972966
• PubChem CID: 297554

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 4.3287
• LogD (pH = 7.4): 4.3287
• Log P: 4.3287
• Molar Refractivity: 43.2036 cm^3
• Polarizability: 17.684303 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 170 °C(lit.); 170-172°C
• Flash Point: 129 °F; 54 °C; 54°C
• Density: 1.261; 1.261 g/mL at 25 °C(lit.)
• Refractive Index: 1.433; n20/D 1.433(lit.)

Safety Information

• Storage Warning: IRRITANT; Irritant
• UN Number: 1993
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 3
• TSCA Listed: false
• RID/ADR: UN 1993 3/PG 3

Product Information

• Purity: 97%; 98%
• Linear Formula: C6F5Si(CH3)3