benzene-1,4-dithiol

• ChemBase ID: 302589
• Molecular Formular: C6H6S2
• Molecular Mass: 142.24184
• Monoisotopic Mass: 141.99109219
• SMILES: c1cc(ccc1S)S
• Canonical SMILES: Sc1ccc(cc1)S
• InChI: InChI=1S/C6H6S2/c7-5-1-2-6(8)4-3-5/h1-4,7-8H
• InChIKey: WYLQRHZSKIDFEP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: benzene-1,4-dithiol
• IUPAC Traditional name: benzene-1,4-dithiol
• Synonyms: 1,4-Dimercaptobenzene; Dithiohydroquinone; 1,4-Benzenedithiol; 1,4-苯二硫醇

Database IDs

• CAS Number: 624-39-5
• MDL Number: MFCD00142541
• Beilstein Number: 1680022

CALCULATED PROPERTIES

• Acid pKa: 5.9549737
• H Acceptors: 0
• H Donor: 2
• LogD (pH = 5.5): 2.0335464
• LogD (pH = 7.4): 0.75660396
• Log P: 2.15966
• Molar Refractivity: 42.0776 cm^3
• Polarizability: 16.42558 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 95-99°C

Safety Information

• Storage Warning: Air Sensitive
• European Hazard Symbols: X
• UN Number: UN3335
• Hazard Class: 9
• Packing Group: III
• Risk Statements: 20/21/22-37/38-41
• Safety Statements: 6-26-37/39
• TSCA Listed: 否
• GHS Pictograms: GHS05; GHS06
• GHS Hazard statements: H301-H311-H332-H315-H335-H318
• GHS Precautionary statements: P261-P301+P310-P305+P351+P338-P361-P405-P501A

Product Information

• Purity: 97%