4-(dimethylsilyl)-1-phenylbut-2-yn-1-ol

• ChemBase ID: 298441
• Molecular Formular: C12H16OSi
• Molecular Mass: 204.34034
• Monoisotopic Mass: 204.09704166
• SMILES: C[SiH](C)CC#CC(c1ccccc1)O
• Canonical SMILES: OC(c1ccccc1)C#CC[SiH](C)C
• InChI: InChI=1S/C12H16OSi/c1-14(2)10-6-9-12(13)11-7-4-3-5-8-11/h3-5,7-8,12-14H,10H2,1-2H3
• InChIKey: UTXXDTMKTFSHFT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(dimethylsilyl)-1-phenylbut-2-yn-1-ol
• IUPAC Traditional name: 4-(dimethylsilyl)-1-phenylbut-2-yn-1-ol
• Synonyms: alpha-[(Trimethylsilyl)ethynyl]benzenemethanol; 1-Phenyl-3-trimethylsilyl-2-propyn-1-ol; 1-苯基-3-三甲基硅烷-2-丙炔-1-醇

Database IDs

• CAS Number: 89530-34-7
• MDL Number: MFCD05864336
• PubChem SID: 180683972
• PubChem CID: 73995589

CALCULATED PROPERTIES

• Acid pKa: 12.920796
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.7472
• LogD (pH = 7.4): 1.7471987
• Log P: 1.7472
• Molar Refractivity: 56.635 cm^3
• Polarizability: 23.835482 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Flash Point: 110°C(230°F)
• Density: 0.961
• Refractive Index: 1.5193

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36
• Safety Statements: 26
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H319
• GHS Precautionary statements: P280-P264-P305+P351+P338-P337+P313

Product Information

• Purity: 97%