1,3-dichloro-5-[(3,5-dichlorophenyl)disulfanyl]benzene

• ChemBase ID: 74271
• Molecular Formular: C12H6Cl4S2
• Molecular Mass: 356.11804
• Monoisotopic Mass: 353.86650291
• SMILES: S(c1cc(cc(c1)Cl)Cl)Sc1cc(cc(c1)Cl)Cl
• Canonical SMILES: Clc1cc(SSc2cc(Cl)cc(c2)Cl)cc(c1)Cl
• InChI: InChI=1S/C12H6Cl4S2/c13-7-1-8(14)4-11(3-7)17-18-12-5-9(15)2-10(16)6-12/h1-6H
• InChIKey: JMQANWHMOHXBEA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-dichloro-5-[(3,5-dichlorophenyl)disulfanyl]benzene
• IUPAC Traditional name: 1,3-dichloro-5-[(3,5-dichlorophenyl)disulfanyl]benzene
• Synonyms: Bis(3,5-dichlorophenyl) disulfide; Bis(3,5-Dichlorophenyl)disulphide; 3,3',5,5'-四氯二苯二硫醚

Database IDs

• CAS Number: 137897-99-5; 137987-99-5
• MDL Number: MFCD01862261
• PubChem SID: 162039190; 24878561
• PubChem CID: 2735516

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 6.9899235
• LogD (pH = 7.4): 6.9899235
• Log P: 6.9899235
• Molar Refractivity: 81.6794 cm^3
• Polarizability: 33.566444 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 66-69 °C(lit.)

Safety Information

• Storage Warning: Harmful
• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 97%
• Linear Formula: (Cl2C6H3S)2

DETAILS

Sigma Aldrich - 541826

Packaging
25 g in glass bottle