[2-(4-ethylphenyl)ethynyl]trimethylsilane

• ChemBase ID: 151795
• Molecular Formular: C13H18Si
• Molecular Mass: 202.36752
• Monoisotopic Mass: 202.11777711
• SMILES: CCc1ccc(cc1)C#C[Si](C)(C)C
• Canonical SMILES: CCc1ccc(cc1)C#C[Si](C)(C)C
• InChI: InChI=1S/C13H18Si/c1-5-12-6-8-13(9-7-12)10-11-14(2,3)4/h6-9H,5H2,1-4H3
• InChIKey: NADBKXSXWBPNBB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [2-(4-ethylphenyl)ethynyl]trimethylsilane
• IUPAC Traditional name: [2-(4-ethylphenyl)ethynyl]trimethylsilane
• Synonyms: (4-Ethylphenylethynyl)trimethylsilane; 4-乙基三甲基硅乙炔苯

Database IDs

• CAS Number: 393857-27-7
• MDL Number: MFCD05664231
• PubChem SID: 24880101; 162245941
• PubChem CID: 11298629

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 4.9093
• LogD (pH = 7.4): 4.9093
• Log P: 4.9093
• Molar Refractivity: 55.9368 cm^3
• Polarizability: 25.018476 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 72 °C/0.1 mmHg(lit.)
• Flash Point: 109 °C; 228.2 °F
• Density: 0.881 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.5270(lit.)

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves

Product Information

• Purity: 97%
• Linear Formula: C6H4CH2CH3C≡CSi(CH3)3

DETAILS

Sigma Aldrich - 563455

Packaging
5 mL in glass bottle