(4-tert-butylphenyl)methanethiol

• ChemBase ID: 86965
• Molecular Formular: C11H16S
• Molecular Mass: 180.30974
• Monoisotopic Mass: 180.09727151
• SMILES: SCc1ccc(cc1)C(C)(C)C
• Canonical SMILES: SCc1ccc(cc1)C(C)(C)C
• InChI: InChI=1S/C11H16S/c1-11(2,3)10-6-4-9(8-12)5-7-10/h4-7,12H,8H2,1-3H3
• InChIKey: UIYKSYBJKIMANV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4-tert-butylphenyl)methanethiol
• IUPAC Traditional name: (4-tert-butylphenyl)methanethiol
• Synonyms: [4-(tert-butyl)phenyl]methanethiol; 4-tert-Butylbenzenemethanethiol; 4-tert-Butylphenylmethanethiol; 4-tert-Butylbenzylthiol; p-tert-Butylbenzenemethanethiol; p-tert-Butylbenzyl mercaptan; 4-tert-Butylbenzyl mercaptan; 4-叔丁基苄硫醇

Database IDs

• CAS Number: 49543-63-7
• MDL Number: MFCD00068220
• PubChem SID: 24879053; 162074081
• PubChem CID: 2757252

CALCULATED PROPERTIES

• Acid pKa: 9.931177
• H Acceptors: 0
• H Donor: 1
• LogD (pH = 5.5): 4.002307
• LogD (pH = 7.4): 4.0011373
• Log P: 4.0023217
• Molar Refractivity: 57.5684 cm^3
• Polarizability: 22.570799 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 102-103 °C/3.1 mmHg(lit.)
• Flash Point: 161.6 °F; 72 °C
• Density: 0.966 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.5430(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: 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

• Linear Formula: (CH3)3CC6H4CH2SH

DETAILS

Sigma Aldrich - 548715

Packaging
25, 500 g in glass bottle
Application
Reactant for:
• Stereoselective thiourea-catalyzed sulfa-Michael addition1
• Nucleophilic substitution reactions2
• Urea-catalyzed trans-thioesterification3
• Sc-catalyzed Michael addition4
• Copper-catalyzed decarboxylative cross-coupling5