(3-methylphenyl)methanethiol

• ChemBase ID: 86964
• Molecular Formular: C8H10S
• Molecular Mass: 138.23
• Monoisotopic Mass: 138.05032132
• SMILES: SCc1cc(ccc1)C
• Canonical SMILES: SCc1cccc(c1)C
• InChI: InChI=1S/C8H10S/c1-7-3-2-4-8(5-7)6-9/h2-5,9H,6H2,1H3
• InChIKey: PNAZUQUHTIOEHF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3-methylphenyl)methanethiol
• IUPAC Traditional name: (3-methylphenyl)methanethiol
• Synonyms: (3-Methylphenyl)methanethiol 95%; 3-Methyl-alpha-toluenethiol; 3-Methylbenzyl mercaptan; (3-methylphenyl)methanethiol; 3-甲基苄基硫醇

Database IDs

• CAS Number: 25697-56-7
• EC Number: 000-000-0
• MDL Number: MFCD00022075
• Beilstein Number: 2239962
• PubChem SID: 162074080
• PubChem CID: 2801207

CALCULATED PROPERTIES

• Acid pKa: 9.931091
• H Acceptors: 0
• H Donor: 1
• LogD (pH = 5.5): 2.970672
• LogD (pH = 7.4): 2.9695022
• Log P: 2.970687
• Molar Refractivity: 43.9437 cm^3
• Polarizability: 17.032358 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 102-104°C; 102-104°C/15mm
• 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
• Safety Statements: 23-26-36/37
• TSCA Listed: 否
• GHS Pictograms: GHS06
• GHS Hazard statements: H331-H302-H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 95%