trimethyl[2-(2-methylphenyl)ethynyl]silane

• ChemBase ID: 151572
• Molecular Formular: C12H16Si
• Molecular Mass: 188.34094
• Monoisotopic Mass: 188.10212704
• SMILES: Cc1ccccc1C#C[Si](C)(C)C
• Canonical SMILES: Cc1ccccc1C#C[Si](C)(C)C
• InChI: InChI=1S/C12H16Si/c1-11-7-5-6-8-12(11)9-10-13(2,3)4/h5-8H,1-4H3
• InChIKey: POJCCZAVVWWXNS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: trimethyl[2-(2-methylphenyl)ethynyl]silane
• IUPAC Traditional name: trimethyl[2-(2-methylphenyl)ethynyl]silane
• Synonyms: 2-[(Trimethylsilyl)ethynyl]toluene; 2-[(三甲基硅基)乙炔基]甲苯

Database IDs

• CAS Number: 3989-15-9
• MDL Number: MFCD03427240
• PubChem SID: 162245725; 24879897
• PubChem CID: 4463281

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 4.513
• LogD (pH = 7.4): 4.513
• Log P: 4.513
• Molar Refractivity: 51.3358 cm^3
• Polarizability: 23.173416 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 50-60 °C/0.5 mmHg(lit.)
• Flash Point: 194 °F; 90 °C
• Density: 0.880 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.5320(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Purity: 97%
• Linear Formula: (CH3)3SiC≡CC6H4CH3

DETAILS

Sigma Aldrich - 560863

Packaging
1, 5 g in glass bottle