4-methylbenzene-1,2-dithiol

• ChemBase ID: 108607
• Molecular Formular: C7H8S2
• Molecular Mass: 156.26842
• Monoisotopic Mass: 156.00674226
• SMILES: Cc1ccc(S)c(S)c1
• Canonical SMILES: Cc1ccc(c(c1)S)S
• InChI: InChI=1S/C7H8S2/c1-5-2-3-6(8)7(9)4-5/h2-4,8-9H,1H3
• InChIKey: NIAAGQAEVGMHPM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methylbenzene-1,2-dithiol
• IUPAC Traditional name: 1,2-benzenedithiol, 4-methyl-
• Synonyms: ‘Dithiol’; 3,4-Dimercaptotoluene; 4-Methyl-1,2-benzenedithiol; Toluene-3,4-dithiol; 1,2-DIMERCAPTO-4-METHYLBENZENE, REAGENT; 1,2-Dimercapto-4-methylbenzene; 3,4-Toluenedithiol; 3,4-二巯基甲苯; 3,4-甲苯二硫醇; 4-甲基邻二苯硫酚; 甲苯-3,4-二硫酚; 3,4-甲苯二硫醇

Database IDs

• CAS Number: 496-74-2
• EC Number: 207-828-3
• MDL Number: MFCD00004844
• Beilstein Number: 1635270
• Merck Index: 149531
• PubChem SID: 162090460; 24889252; 24893400
• PubChem CID: 10334

CALCULATED PROPERTIES

• Acid pKa: 6.0628033
• H Acceptors: 0
• H Donor: 2
• LogD (pH = 5.5): 2.5716076
• LogD (pH = 7.4): 1.350603
• Log P: 2.6730816
• Molar Refractivity: 47.1188 cm^3
• Polarizability: 18.19719 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 28-32 °C; 28-32°C; 30°C; 30-33 °C(lit.)
• Boiling Point: 126-128°C/10mm; 135-137 °C/17 mmHg(lit.)
• Flash Point: >110°C(230°F); 113 °C; 235.4 °F
• Density: 1.179; 1.179 g/ml; 1.179 g/mL at 25 °C(lit.)

Safety Information

• RTECS: XT2275000
• European Hazard Symbols: Irritant (Xi); Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-37/38-41; 36/37/38; R:36/37/38
• Safety Statements: 26-36/37/39; 26-37/39; S:20-25-26-37/39
• TSCA Listed: 是
• GHS Pictograms: GHS05; GHS06; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H301-H311-H332-H315-H319-H335; H302-H315-H318-H335
• GHS Precautionary statements: P261-P280-P305 + P351 + P338; P261-P301+P310-P305+P351+P338-P361-P405-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves
• Storage Temperature: -20°C

Product Information

• Purity: ≥97.0%; ≥97.0% (GC); 90%; 95%
• Grade: technical grade
• Quality: for spectrophotometric det. of Mo, Sn, W, and also Ag and Re
• Linear Formula: CH3C6H3(SH)2

DETAILS

Sigma Aldrich - D129208

Packaging
1, 5 mL in glass bottle
Application
Used to generate the corresponding dithiolate ligand in a study of dinuclear gold(I) dithiolate complexes.1

Sigma Aldrich - 89700

Other Notes
Reagent for the spectrophotometric determination of Mo, Sn, W, and also Ag and Re1,2