2-(4-fluorophenyl)-1-(1H-1,2,4-triazol-1-yl)-3-(trimethylsilyl)propan-2-ol

• ChemBase ID: 157691
• Molecular Formular: C14H20FN3OSi
• Molecular Mass: 293.4120032
• Monoisotopic Mass: 293.13596703
• SMILES: C[Si](C)(C)CC(Cn1cncn1)(c1ccc(cc1)F)O
• Canonical SMILES: Fc1ccc(cc1)C(C[Si](C)(C)C)(Cn1cncn1)O
• InChI: InChI=1S/C14H20FN3OSi/c1-20(2,3)9-14(19,8-18-11-16-10-17-18)12-4-6-13(15)7-5-12/h4-7,10-11,19H,8-9H2,1-3H3
• InChIKey: YABFPHSQTSFWQB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-fluorophenyl)-1-(1H-1,2,4-triazol-1-yl)-3-(trimethylsilyl)propan-2-ol
• IUPAC Traditional name: 2-(4-fluorophenyl)-1-(1,2,4-triazol-1-yl)-3-(trimethylsilyl)propan-2-ol
• Synonyms: α-(4-Fluorophenyl)-α-(trimethylsilylmethyl)-1H-1,2,4-triazole-1-ethanol; Simeconazole

Database IDs

• CAS Number: 149508-90-7
• MDL Number: MFCD06200761
• Beilstein Number: 8914833
• PubChem SID: 162251828
• PubChem CID: 10085783

CALCULATED PROPERTIES

• Acid pKa: 13.375095
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.33136
• LogD (pH = 7.4): 2.3315966
• Log P: 2.3316
• Molar Refractivity: 85.2472 cm^3
• Polarizability: 30.049267 Å^3
• Polar Surface Area: 50.94 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302
• Storage Temperature: -20°C

Product Information

• Grade: PESTANAL®, analytical standard
• Empirical Formula (Hill Notation): C14H20FN3OSi

DETAILS

Sigma Aldrich - 35369

Legal Information
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