2,4-dimethylbenzene-1-thiol

• ChemBase ID: 8479
• Molecular Formular: C8H10S
• Molecular Mass: 138.23
• Monoisotopic Mass: 138.05032132
• SMILES: c1(cc(c(cc1)S)C)C
• Canonical SMILES: Cc1ccc(c(c1)C)S
• InChI: InChI=1S/C8H10S/c1-6-3-4-8(9)7(2)5-6/h3-5,9H,1-2H3
• InChIKey: AMNLXDDJGGTIPL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,4-dimethylbenzene-1-thiol
• IUPAC Traditional name: 2,4-dimethylbenzenethiol
• Synonyms: 2,4-Dimethylthiophenol; 2,4-Dimethylbenzenethiol; 2,4-Dimethylbenzenethiol; 4-Thio-m-xylene; 4-Mercapto-m-xylene; 2,4-Dimethylphenyl mercaptan; 2,4-Dimethylthiophenol 95%; 2,4-Dimethylthiophenol; 2,4-Dimethylthiophenol; 2,4-二甲基巯基苯酚; 2,4-二甲基苯硫酚

Database IDs

• CAS Number: 13616-82-5
• EC Number: 237-100-0
• MDL Number: MFCD00010019
• PubChem SID: 24856648; 160971786
• PubChem CID: 83617

CALCULATED PROPERTIES

• Acid pKa: 6.890632
• H Acceptors: 0
• H Donor: 1
• LogD (pH = 5.5): 3.0766406
• LogD (pH = 7.4): 2.5164716
• Log P: 3.0932958
• Molar Refractivity: 44.1502 cm^3
• Polarizability: 16.93588 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 207-208 °C(lit.); 207-208°C; 207-208°C
• Flash Point: 136.4 °F; 58 °C; 58°C; 87°C(189°F)
• Density: 1.020; 1.022; 1.022 g/mL at 25 °C(lit.)
• Refractive Index: 1.569; 1.5690; 1.5698; n20/D 1.569(lit.)

Safety Information

• Storage Warning: Flammable/Toxic/Harmful/Stench/Air Sensitive/Keep Cold/Store under Argon; IRRITANT, STENCH
• European Hazard Symbols: X; Irritant (Xi)
• UN Number: 1993; UN2810
• German water hazard class: 3
• Hazard Class: 3; 6.1
• Packing Group: 3; III
• Risk Statements: 20/21/22-36/37/38; 36/37/38
• Safety Statements: 23-26-36/37; 26-36/37/39
• TSCA Listed: true; 是
• GHS Pictograms: GHS02; GHS06; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H226-H315-H319-H335; H331-H302-H312-H315-H319-H335-H227
• GHS Precautionary statements: P260-P280H-P305+P351+P338-P309-P310; P261-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 1993 3/PG 3

Product Information

• Purity: 95%
• Linear Formula: (CH3)2C6H3SH

DETAILS

Sigma Aldrich - 275441

Packaging
5 g in glass bottle