trimethyl[(phenylsulfanyl)methyl]silane

• ChemBase ID: 145017
• Molecular Formular: C10H16SSi
• Molecular Mass: 196.38454
• Monoisotopic Mass: 196.07419804
• SMILES: C[Si](C)(C)CSc1ccccc1
• Canonical SMILES: C[Si](CSc1ccccc1)(C)C
• InChI: InChI=1S/C10H16SSi/c1-12(2,3)9-11-10-7-5-4-6-8-10/h4-8H,9H2,1-3H3
• InChIKey: UOQDIMYVQSHALM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: trimethyl[(phenylsulfanyl)methyl]silane
• IUPAC Traditional name: trimethyl[(phenylsulfanyl)methyl]silane
• Synonyms: (Phenylthiomethyl)trimethylsilane; (Trimethylsilyl)methyl phenyl sulfide; Phenyl (trimethylsilyl)methyl sulfide; Trimethyl(phenylthiomethyl)silane; (三甲基硅基)甲基苯基硫醚; (苯硫基甲基)三甲基硅烷; 苯基(三甲基硅基)甲硫醚; 三甲基(苯硫甲基)硅烷

Database IDs

• CAS Number: 17873-08-4
• MDL Number: MFCD00009838
• Beilstein Number: 1932375
• PubChem SID: 24856282; 162239227
• PubChem CID: 140295

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 4.77
• LogD (pH = 7.4): 4.77
• Log P: 4.77
• Molar Refractivity: 54.2374 cm^3
• Polarizability: 23.702589 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 158-159 °C/52 mmHg(lit.)
• Flash Point: 102.2 °F; 39 °C
• Density: 0.967 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.539(lit.)

Safety Information

• European Hazard Symbols: Harmful (Xn)
• UN Number: 1993
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 3
• Risk Statements: 20-38
• Safety Statements: 23-28
• GHS Pictograms: GHS02; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H226-H315-H332
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 1993 3/PG 3

Product Information

• Purity: 99%
• Linear Formula: C6H5SCH2Si(CH3)3

DETAILS

Sigma Aldrich - 268585

Packaging
25 g in glass bottle