[2-(4-methoxyphenyl)ethynyl]trimethylsilane

• ChemBase ID: 151896
• Molecular Formular: C12H16OSi
• Molecular Mass: 204.34034
• Monoisotopic Mass: 204.09704166
• SMILES: COc1ccc(cc1)C#C[Si](C)(C)C
• Canonical SMILES: COc1ccc(cc1)C#C[Si](C)(C)C
• InChI: InChI=1S/C12H16OSi/c1-13-12-7-5-11(6-8-12)9-10-14(2,3)4/h5-8H,1-4H3
• InChIKey: GODVAYLZXZQBFP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [2-(4-methoxyphenyl)ethynyl]trimethylsilane
• IUPAC Traditional name: [2-(4-methoxyphenyl)ethynyl]trimethylsilane
• Synonyms: (4-Methoxyphenylethynyl)trimethylsilane; (4-甲氧基苯乙炔基)三甲基硅烷

Database IDs

• CAS Number: 3989-14-8
• MDL Number: MFCD04039887
• PubChem SID: 24880098; 162246042
• PubChem CID: 3497861

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: 23.889938 Å^3
• Polar Surface Area: 9.23 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 96 °C/1.5 mmHg(lit.)
• Flash Point: >110 °C; >230 °F
• Density: 0.957 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.5430(lit.)

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, half-mask respirator (US), multi-purpose combination respirator cartridge (US)

Product Information

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

DETAILS

Sigma Aldrich - 563420

Packaging
5 mL in glass bottle