[2-(3,5-dimethoxyphenyl)ethynyl]trimethylsilane

• ChemBase ID: 139302
• Molecular Formular: C13H18O2Si
• Molecular Mass: 234.36632
• Monoisotopic Mass: 234.10760635
• SMILES: COc1cc(cc(c1)OC)C#C[Si](C)(C)C
• Canonical SMILES: COc1cc(OC)cc(c1)C#C[Si](C)(C)C
• InChI: InChI=1S/C13H18O2Si/c1-14-12-8-11(6-7-16(3,4)5)9-13(10-12)15-2/h8-10H,1-5H3
• InChIKey: DGSBDARVIGVKSP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [2-(3,5-dimethoxyphenyl)ethynyl]trimethylsilane
• IUPAC Traditional name: [2-(3,5-dimethoxyphenyl)ethynyl]trimethylsilane
• Synonyms: 3,5-Dimethoxy-1-(trimethylsilylethynyl)benzene; [(3,5-Dimethoxyphenyl)ethynyl]trimethylsilane; 1-[(Trimethylsilyl)ethynyl]-3,5-dimethoxybenzene; 3,5-二甲氧基-1-(三甲基硅基乙炔基)苯; [(3,5-二甲氧基苯基)乙炔基]三甲基硅烷; 1-[(三甲基硅基)乙炔基]-3,5-二甲氧基苯

Database IDs

• CAS Number: 400608-30-2
• MDL Number: MFCD04039978
• PubChem SID: 162233550; 24881223
• PubChem CID: 4346368

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.5404
• LogD (pH = 7.4): 3.5404
• Log P: 3.5404
• Molar Refractivity: 59.221 cm^3
• Polarizability: 26.39573 Å^3
• Polar Surface Area: 18.46 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 61-65 °C(lit.)

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 97%
• Linear Formula: H3CSiC≡CC6H3(OCH3)2

DETAILS

Sigma Aldrich - 588504

Packaging
1 g in glass bottle