[2-(2-methoxyphenyl)ethynyl]trimethylsilane

• ChemBase ID: 139458
• Molecular Formular: C12H16OSi
• Molecular Mass: 204.34034
• Monoisotopic Mass: 204.09704166
• SMILES: COc1ccccc1C#C[Si](C)(C)C
• Canonical SMILES: COc1ccccc1C#C[Si](C)(C)C
• InChI: InChI=1S/C12H16OSi/c1-13-12-8-6-5-7-11(12)9-10-14(2,3)4/h5-8H,1-4H3
• InChIKey: HNAJPTRCGNBCPB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [2-(2-methoxyphenyl)ethynyl]trimethylsilane
• IUPAC Traditional name: [2-(2-methoxyphenyl)ethynyl]trimethylsilane
• Synonyms: 2-Methoxy-1-(trimethylsilylethynyl)benzene; 2-[(Trimethylsilyl)ethynyl]anisole; 2-甲氧基-1-(三甲基甲硅烷基乙炔)苯; 2-[(三甲基甲硅烷基)乙炔基]苯甲醚

Database IDs

• CAS Number: 40230-91-9
• MDL Number: MFCD04039988
• PubChem SID: 24881735; 162233706
• PubChem CID: 5140915

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: 23.89271 Å^3
• Polar Surface Area: 9.23 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 247-249 °C(lit.)
• Flash Point: >110 °C; >230 °F
• Density: 0.958 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.5420(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: 98%
• Linear Formula: H3COC6H4C≡CSi(CH3)3

DETAILS

Sigma Aldrich - 598054

Packaging
5 g in glass bottle