1-phenyl-3-(trimethylsilyl)prop-2-yn-1-ol

• ChemBase ID: 140146
• Molecular Formular: C12H16OSi
• Molecular Mass: 204.34034
• Monoisotopic Mass: 204.09704166
• SMILES: C[Si](C)(C)C#CC(c1ccccc1)O
• Canonical SMILES: OC(c1ccccc1)C#C[Si](C)(C)C
• InChI: InChI=1S/C12H16OSi/c1-14(2,3)10-9-12(13)11-7-5-4-6-8-11/h4-8,12-13H,1-3H3
• InChIKey: RVTDALNDYLDVMN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-phenyl-3-(trimethylsilyl)prop-2-yn-1-ol
• IUPAC Traditional name: 1-phenyl-3-(trimethylsilyl)prop-2-yn-1-ol
• Synonyms: α-[(Trimethylsilyl)ethynyl]benzenemethanol; 1-Phenyl-3-(trimethylsilyl)-2-propyn-1-ol; α-[(三甲基硅基)乙炔基]苯甲醇; 1-苯基-3-(三甲基甲硅烷基)-2-丙炔-1-醇

Database IDs

• CAS Number: 89530-34-7
• MDL Number: MFCD05864336
• PubChem SID: 24884877; 162234390
• PubChem CID: 2760416

CALCULATED PROPERTIES

• Acid pKa: 12.988813
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.3733
• LogD (pH = 7.4): 3.373299
• Log P: 3.3733
• Molar Refractivity: 55.1886 cm^3
• Polarizability: 23.835485 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Flash Point: >110 °C; >230 °F
• Density: 0.9610 g/mL at 25 °C
• Refractive Index: n20/D 1.5193

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36
• Safety Statements: 26
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H319
• GHS Precautionary statements: P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• Storage Temperature: 2-8°C

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C12H16OSi

DETAILS

Sigma Aldrich - 666998

Packaging
1, 10 g in glass bottle