4-chlorobenzene-1,3-dithiol

• ChemBase ID: 135444
• Molecular Formular: C6H5ClS2
• Molecular Mass: 176.6869
• Monoisotopic Mass: 175.95211984
• SMILES: c1cc(c(cc1S)S)Cl
• Canonical SMILES: Sc1ccc(c(c1)S)Cl
• InChI: InChI=1S/C6H5ClS2/c7-5-2-1-4(8)3-6(5)9/h1-3,8-9H
• InChIKey: HCDLDZCJYMCKQH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chlorobenzene-1,3-dithiol
• IUPAC Traditional name: 4-chlorobenzene-1,3-dithiol
• Synonyms: 4-Chloro-1,3-benzenedithiol; 4-氯-1,3-苯二硫醇

Database IDs

• CAS Number: 58593-78-5
• EC Number: 261-348-9
• MDL Number: MFCD00004832
• PubChem SID: 162229718; 24848647
• PubChem CID: 94119

CALCULATED PROPERTIES

• Acid pKa: 5.0480356
• H Acceptors: 0
• H Donor: 2
• LogD (pH = 5.5): 2.173239
• LogD (pH = 7.4): 0.3877442
• Log P: 2.7637048
• Molar Refractivity: 46.8824 cm^3
• Polarizability: 18.28277 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 145-146 °C/13 mmHg(lit.)
• Flash Point: 113 °C; 235 °F
• Density: 1.393 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.6704(lit.)

Safety Information

• UN Number: 2810
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 3
• RID/ADR: UN 2810 6.1/PG 3

Product Information

• Purity: 98%
• Linear Formula: ClC6H3(SH)2