benzene-1,3-dithiol

• ChemBase ID: 148724
• Molecular Formular: C6H6S2
• Molecular Mass: 142.24184
• Monoisotopic Mass: 141.99109219
• SMILES: c1cc(cc(c1)S)S
• Canonical SMILES: Sc1cccc(c1)S
• InChI: InChI=1S/C6H6S2/c7-5-2-1-3-6(8)4-5/h1-4,7-8H
• InChIKey: ZWOASCVFHSYHOB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: benzene-1,3-dithiol
• IUPAC Traditional name: benzene-1,3-dithiol
• Synonyms: 1,3-Dimercaptobenzene; Benzene-1,3-dithiol; Dithioresorcinol; 1,3-Benzenedithiol; 苯硫醇; 1,3-苯二硫酚

Database IDs

• CAS Number: 626-04-0
• EC Number: 210-925-3
• MDL Number: MFCD00004842
• Beilstein Number: 1634412
• PubChem SID: 24856310; 24864010; 162242899
• PubChem CID: 522062

CALCULATED PROPERTIES

• Acid pKa: 5.9416366
• H Acceptors: 0
• H Donor: 2
• LogD (pH = 5.5): 2.0299726
• LogD (pH = 7.4): 0.71812123
• Log P: 2.15966
• Molar Refractivity: 42.0776 cm^3
• Polarizability: 16.426989 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 24-25 °C(lit.)
• Boiling Point: 128-129 °C/16 mmHg(lit.); 244°C
• Flash Point: >112°C(234°F); 113 °C; 235.4 °F
• Density: 1.24
• Refractive Index: 1.6625

Safety Information

• Storage Warning: Air Sensitive
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 37/38-41
• Safety Statements: 26-37/39; 26-39
• TSCA Listed: 否
• GHS Pictograms: GHS05; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H315-H318-H335; H318-H315-H335
• GHS Precautionary statements: P261-P280-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Purity: ≥99.0% (GC); 97%; 99%
• Grade: purum
• Linear Formula: C6H4(SH)2

DETAILS

Sigma Aldrich - 269093

Packaging
1, 5 g in glass bottle