[2-(3-methoxyphenyl)ethynyl]trimethylsilane

• ChemBase ID: 151650
• Molecular Formular: C12H16OSi
• Molecular Mass: 204.34034
• Monoisotopic Mass: 204.09704166
• SMILES: COc1cccc(c1)C#C[Si](C)(C)C
• Canonical SMILES: COc1cccc(c1)C#C[Si](C)(C)C
• InChI: InChI=1S/C12H16OSi/c1-13-12-7-5-6-11(10-12)8-9-14(2,3)4/h5-7,10H,1-4H3
• InChIKey: QTRRBVKHHBFICK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [2-(3-methoxyphenyl)ethynyl]trimethylsilane
• IUPAC Traditional name: [2-(3-methoxyphenyl)ethynyl]trimethylsilane
• Synonyms: (3-Methoxyphenylethynyl)trimethylsilane; (3-甲氧基苯乙炔基)三甲基硅烷

Database IDs

• CAS Number: 40230-92-0
• MDL Number: MFCD03701606
• PubChem SID: 162245800; 24880495
• PubChem CID: 4407093

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.7931
• LogD (pH = 7.4): 3.7931
• Log P: 3.7931
• Molar Refractivity: 52.7578 cm^3
• Polarizability: 23.890953 Å^3
• Polar Surface Area: 9.23 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 65-70 °C/0.1 mmHg(lit.)
• Flash Point: 134.6 °F; 57 °C
• Density: 0.940 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.5360(lit.)

Safety Information

• UN Number: 1993
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 3
• GHS Pictograms: GHS02
• GHS Signal Word: Warning
• GHS Hazard statements: H226
• Personal Protective Equipment: Eyeshields, Gloves, half-mask respirator (US), multi-purpose combination respirator cartridge (US)
• RID/ADR: UN 1993 3/PG 3

Product Information

• Purity: 97%
• Linear Formula: C6H4OCH3C≡CSi(CH3)3

DETAILS

Sigma Aldrich - 569321

Packaging
5 g in glass bottle