1-chloro-4-({[(4-chlorophenyl)sulfanyl]methyl}sulfanyl)benzene

• ChemBase ID: 295776
• Molecular Formular: C13H10Cl2S2
• Molecular Mass: 301.2545
• Monoisotopic Mass: 299.96009768
• SMILES: c1cc(ccc1SCSc1ccc(cc1)Cl)Cl
• Canonical SMILES: Clc1ccc(cc1)SCSc1ccc(cc1)Cl
• InChI: InChI=1S/C13H10Cl2S2/c14-10-1-5-12(6-2-10)16-9-17-13-7-3-11(15)4-8-13/h1-8H,9H2
• InChIKey: NTZBITFHYUVXFR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-chloro-4-({[(4-chlorophenyl)sulfanyl]methyl}sulfanyl)benzene
• IUPAC Traditional name: 1-chloro-4-({[(4-chlorophenyl)sulfanyl]methyl}sulfanyl)benzene
• Synonyms: Bis(4-chlorophenylthio)methane; 双(4-氯苯基硫代)甲烷

Database IDs

• CAS Number: 2393-97-7
• MDL Number: MFCD00041407
• Beilstein Number: 2216758
• PubChem SID: 180681307
• PubChem CID: 137579

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 5.7810693
• LogD (pH = 7.4): 5.7810693
• Log P: 5.7810693
• Molar Refractivity: 80.4675 cm^3
• Polarizability: 31.573889 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 45-48°C
• Boiling Point: 193-195°C/2mm

Safety Information

• TSCA Listed: 否

Product Information

• Purity: 99%