3,6-dichlorobenzene-1,2-dithiol

• ChemBase ID: 158720
• Molecular Formular: C6H4Cl2S2
• Molecular Mass: 211.13196
• Monoisotopic Mass: 209.91314749
• SMILES: c1cc(c(c(c1Cl)S)S)Cl
• Canonical SMILES: Sc1c(Cl)ccc(c1S)Cl
• InChI: InChI=1S/C6H4Cl2S2/c7-3-1-2-4(8)6(10)5(3)9/h1-2,9-10H
• InChIKey: AJCUDWCLDWDLNY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,6-dichlorobenzene-1,2-dithiol
• IUPAC Traditional name: 3,6-dichlorobenzene-1,2-dithiol
• Synonyms: 3,6-Dichloro-1,2-benzenedithiol

Database IDs

• CAS Number: 87314-49-6
• MDL Number: MFCD00216665
• PubChem SID: 162252856; 24868015
• PubChem CID: 4547242

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 2
• LogD (pH = 5.5): 2.2133114
• LogD (pH = 7.4): 0.6775044
• Log P: 3.3677495
• Molar Refractivity: 51.6872 cm^3
• Polarizability: 20.201159 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true
• Acid pKa: 4.446791

PROPERTIES

Physical Property

• Melting Point: 58-60 °C(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 95%
• Impurities: <5% 1,2-benzenedithiol
• Linear Formula: Cl2C6H2(SH)2

DETAILS

Sigma Aldrich - 442828

Packaging
1 g in glass bottle