2-tert-butylbenzene-1-thiol

• ChemBase ID: 84983
• Molecular Formular: C10H14S
• Molecular Mass: 166.28316
• Monoisotopic Mass: 166.08162145
• SMILES: Sc1ccccc1C(C)(C)C
• Canonical SMILES: Sc1ccccc1C(C)(C)C
• InChI: InChI=1S/C10H14S/c1-10(2,3)8-6-4-5-7-9(8)11/h4-7,11H,1-3H3
• InChIKey: BKMGLHQPYYCKPO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-tert-butylbenzene-1-thiol
• IUPAC Traditional name: 2-tert-butylbenzenethiol
• Synonyms: 2-tert-Butylthiophenol; 2-(tert-Butyl)benzenethiol; 2-(tert-Butyl)thiophenol; 2-叔-丁基硫代苯酚

Database IDs

• CAS Number: 19728-41-7
• MDL Number: MFCD00041503
• Beilstein Number: 1933593
• PubChem SID: 162072099
• PubChem CID: 2795032

CALCULATED PROPERTIES

• Acid pKa: 6.843486
• H Acceptors: 0
• H Donor: 1
• LogD (pH = 5.5): 3.5929878
• LogD (pH = 7.4): 3.0035746
• Log P: 3.6115093
• Molar Refractivity: 52.7337 cm^3
• Polarizability: 20.710272 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 69-70°C; 69-70°C/0.2mm
• Refractive Index: 1.5600

Safety Information

• Storage Warning: Air Sensitive; Harmful/Irritant/Stench/Keep Cold/Air Sensitive/Store under Argon
• European Hazard Symbols: X
• Risk Statements: 22-36/38
• Safety Statements: 23-26-36/37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H302-H315-H319
• GHS Precautionary statements: P261-P280H-P305+P351+P338

Product Information

• Purity: tech. 80%