4-tert-butylbenzene-1-thiol

• ChemBase ID: 74899
• Molecular Formular: C10H14S
• Molecular Mass: 166.28316
• Monoisotopic Mass: 166.08162145
• SMILES: Sc1ccc(cc1)C(C)(C)C
• Canonical SMILES: CC(c1ccc(cc1)S)(C)C
• InChI: InChI=1S/C10H14S/c1-10(2,3)8-4-6-9(11)7-5-8/h4-7,11H,1-3H3
• InChIKey: GNXBFFHXJDZGEK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-tert-butylbenzene-1-thiol
• IUPAC Traditional name: benzenethiol, p-tert-butyl-
• Synonyms: 4-(tert-Butyl)benzenethiol; 4-(tert-Butyl)thiophenol; 4-tert-Butylthiophenol; 4-tert-Butylbenzenethiol; 4-tert-Butylthiophenol; 4-tert-Butylbenzenethiol; 4-tert-Butylthiophenol; 4-叔丁基硫代苯酚; 4-叔丁基苯硫酚

Database IDs

• CAS Number: 2396-68-1
• EC Number: 219-255-6
• MDL Number: MFCD00022067
• Beilstein Number: 606476
• PubChem SID: 162039817; 24881461
• PubChem CID: 75454

CALCULATED PROPERTIES

• Acid pKa: 6.84645
• H Acceptors: 0
• H Donor: 1
• LogD (pH = 5.5): 3.5931108
• LogD (pH = 7.4): 3.0055413
• Log P: 3.6115093
• Molar Refractivity: 52.7337 cm^3
• Polarizability: 20.708733 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: -11°C; -11°C
• Boiling Point: 238 °C(lit.); 238°C; 238°C
• Flash Point: >110 °C; >110°C; >110°C(230°F); >230 °F
• Density: 0.964 g/mL at 25 °C(lit.); 0.99; 0.990
• Refractive Index: 1.5485; n20/D 1.5480(lit.)

Safety Information

• Storage Warning: Air Sensitive; Harmful/Irritant/Stench/Air Sensitive/Keep Cold/Store under Argon
• RTECS: DC1025000
• European Hazard Symbols: X; Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 22-36/38; 36/37/38
• Safety Statements: 23-26-36/37; 26-36
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H315-H319; H315-H319-H335
• GHS Precautionary statements: P261-P280H-P305+P351+P338; P261-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Purity: 97%
• Linear Formula: (CH3)3CC6H4SH

DETAILS

Sigma Aldrich - 593656

Packaging
5, 25 g in glass bottle