(2,4,6-trimethylphenyl)methanethiol

• ChemBase ID: 79485
• Molecular Formular: C10H14S
• Molecular Mass: 166.28316
• Monoisotopic Mass: 166.08162145
• SMILES: SCc1c(cc(cc1C)C)C
• Canonical SMILES: SCc1c(C)cc(cc1C)C
• InChI: InChI=1S/C10H14S/c1-7-4-8(2)10(6-11)9(3)5-7/h4-5,11H,6H2,1-3H3
• InChIKey: LJZYEPXPMRRXTA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2,4,6-trimethylphenyl)methanethiol
• IUPAC Traditional name: (2,4,6-trimethylphenyl)methanethiol
• Synonyms: 2,4,6-Trimethylbenzyl mercaptan; mesitylmethanethiol; 2,4,6-三甲基苯甲硫醇

Database IDs

• CAS Number: 21411-42-7
• MDL Number: MFCD00173911
• PubChem SID: 24866814; 162044248
• PubChem CID: 301953

CALCULATED PROPERTIES

• Acid pKa: 9.926292
• H Acceptors: 0
• H Donor: 1
• LogD (pH = 5.5): 3.9975145
• LogD (pH = 7.4): 3.996332
• Log P: 3.9975295
• Molar Refractivity: 54.0261 cm^3
• Polarizability: 20.563725 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 46-47°C; 46-48 °C(lit.)
• Boiling Point: 120 °C/5 mmHg(lit.); 120°C/5mm
• Flash Point: >113 °C; >235.4 °F

Safety Information

• European Hazard Symbols: X
• UN Number: UN2811
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: III
• Risk Statements: 20/21/22-36/37/38
• Safety Statements: 22-26-36/37
• TSCA Listed: 否
• GHS Pictograms: GHS06
• GHS Hazard statements: H331-H302-H312-H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 97%; 98%
• Linear Formula: (CH3)3C6H2CH2SH

DETAILS

Sigma Aldrich - 428450

Packaging
10 g in glass bottle