(4-methylphenyl)methanethiol

• ChemBase ID: 86960
• Molecular Formular: C8H10S
• Molecular Mass: 138.23
• Monoisotopic Mass: 138.05032132
• SMILES: SCc1ccc(cc1)C
• Canonical SMILES: SCc1ccc(cc1)C
• InChI: InChI=1S/C8H10S/c1-7-2-4-8(6-9)5-3-7/h2-5,9H,6H2,1H3
• InChIKey: AGFYZLVFPSGUIX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4-methylphenyl)methanethiol
• IUPAC Traditional name: (4-methylphenyl)methanethiol
• Synonyms: 4-Methylbenzyl mercaptan; (4-Methylphenyl)methanethiol; Benzyl mercaptan, polymer supported; 4-Methyl-alpha-toluenethiol; 4-Methylbenzyl mercaptan; 巯甲基, 键合于树脂; 4-甲基苄基硫醇

Database IDs

• CAS Number: 4498-99-1
• EC Number: 224-796-6
• MDL Number: MFCD00039652; MFCD01863867
• Beilstein Number: 2411317
• PubChem SID: 162074076
• PubChem CID: 78252

CALCULATED PROPERTIES

• Acid pKa: 9.931178
• H Acceptors: 0
• H Donor: 1
• LogD (pH = 5.5): 2.970672
• LogD (pH = 7.4): 2.9695024
• Log P: 2.970687
• Molar Refractivity: 43.9437 cm^3
• Polarizability: 17.032324 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Beads
• Boiling Point: 105-108°C/16mm; 116-118°C/35mm
• Density: 1.023
• Refractive Index: 1.5630

Safety Information

• Storage Warning: Air Sensitive; Irritant
• European Hazard Symbols: X
• UN Number: UN2810
• Hazard Class: 6.1
• Packing Group: III
• Risk Statements: 20/22-36/37/38; 22-36/37/38
• Safety Statements: 23-26-36/37; 26-36/37-60
• TSCA Listed: 否
• GHS Pictograms: GHS06
• GHS Hazard statements: H301-H315-H319-H335; H331-H302-H315-H319-H335
• GHS Precautionary statements: P261-P301+P310-P305+P351+P338-P302+P352-P405-P501A; P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 1% cross-linked, 100-200 mesh, 2.0-4.0 mmol/g on poly(styrene-divinylbenzene); 97%; TECH