5-tert-butyl-2-methylbenzene-1-thiol

• ChemBase ID: 302566
• Molecular Formular: C11H16S
• Molecular Mass: 180.30974
• Monoisotopic Mass: 180.09727151
• SMILES: Cc1ccc(cc1S)C(C)(C)C
• Canonical SMILES: Cc1ccc(cc1S)C(C)(C)C
• InChI: InChI=1S/C11H16S/c1-8-5-6-9(7-10(8)12)11(2,3)4/h5-7,12H,1-4H3
• InChIKey: ZSBNXOIAJFVXMP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-tert-butyl-2-methylbenzene-1-thiol
• IUPAC Traditional name: 5-tert-butyl-2-methylbenzenethiol
• Synonyms: 5-tert-Butyl-o-toluenethiol; 5-tert-Butyl-2-methylthiophenol; 5-叔丁基-2-甲基硫代苯酚

Database IDs

• CAS Number: 7340-90-1
• EC Number: 444-970-7
• MDL Number: MFCD00142942
• Beilstein Number: 7473482

CALCULATED PROPERTIES

• Acid pKa: 6.909991
• H Acceptors: 0
• H Donor: 1
• LogD (pH = 5.5): 4.1089873
• LogD (pH = 7.4): 3.5607615
• Log P: 4.124931
• Molar Refractivity: 57.7749 cm^3
• Polarizability: 22.475046 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: -10°C
• Boiling Point: 252-257°C
• Flash Point: 116°C(240°F)
• Density: 0.984
• Refractive Index: 1.5470

Safety Information

• Storage Warning: Air Sensitive
• European Hazard Symbols: Nature polluting (N); X
• UN Number: UN3082
• Hazard Class: 9
• Packing Group: III
• Risk Statements: 10-36/38-43-48/20/22-50/53-63-65-67
• Safety Statements: 2-26-36/37-60-61-62
• TSCA Listed: 否
• GHS Pictograms: GHS02; GHS07; GHS08; GHS09
• GHS Hazard statements: H304-H361-H373-H226-H400-H410-H315-H319-H317-H336
• GHS Precautionary statements: P210-P301+P310-P303+P361+P353-P305+P351+P338-P405-P501A

Product Information

• Purity: 94%