3-[(tert-butyldimethylsilyl)oxy]benzene-1-thiol

• ChemBase ID: 302487
• Molecular Formular: C12H20OSSi
• Molecular Mass: 240.4371
• Monoisotopic Mass: 240.10041279
• SMILES: CC(C)(C)[Si](C)(C)Oc1cccc(c1)S
• Canonical SMILES: Sc1cccc(c1)O[Si](C(C)(C)C)(C)C
• InChI: InChI=1S/C12H20OSSi/c1-12(2,3)15(4,5)13-10-7-6-8-11(14)9-10/h6-9,14H,1-5H3
• InChIKey: KRHCTXFJCFMFOR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(tert-butyldimethylsilyl)oxy]benzene-1-thiol
• IUPAC Traditional name: 3-[(tert-butyldimethylsilyl)oxy]benzenethiol
• Synonyms: 3-(tert-Butyldimethylsiloxy)benzenethiol; 3-(tert-Butyldimethylsiloxy)thiophenol; 3-(叔-丁基二甲基硅氧基)苯硫酚

Database IDs

• CAS Number: 216393-56-5
• MDL Number: MFCD01318115

CALCULATED PROPERTIES

• Acid pKa: 6.367567
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 4.0126047
• LogD (pH = 7.4): 3.1100037
• Log P: 4.0662
• Molar Refractivity: 65.8968 cm^3
• Polarizability: 28.039927 Å^3
• Polar Surface Area: 9.23 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Refractive Index: 1.5210

Safety Information

• Storage Warning: Air Sensitive
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319
• GHS Precautionary statements: P280-P305+P351+P338-P302+P352-P321-P362-P332+P313

Product Information

• Purity: 95%