1-(chloromethyl)-2-[(4-chlorophenyl)sulfanyl]benzene

• ChemBase ID: 39745
• Molecular Formular: C13H10Cl2S
• Molecular Mass: 269.1895
• Monoisotopic Mass: 267.98802668
• SMILES: S(c1c(CCl)cccc1)c1ccc(Cl)cc1
• Canonical SMILES: ClCc1ccccc1Sc1ccc(cc1)Cl
• InChI: InChI=1S/C13H10Cl2S/c14-9-10-3-1-2-4-13(10)16-12-7-5-11(15)6-8-12/h1-8H,9H2
• InChIKey: KOJLGVDVLDAUEC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(chloromethyl)-2-[(4-chlorophenyl)sulfanyl]benzene
• IUPAC Traditional name: 1-(chloromethyl)-2-[(4-chlorophenyl)sulfanyl]benzene
• Synonyms: 1-(Chloromethyl)-2-[(4-chlorophenyl)sulfanyl]-benzene; 1-(chloromethyl)-2-[(4-chlorophenyl)sulfanyl]benzene

Database IDs

• CAS Number: 13459-60-4
• MDL Number: MFCD04117778
• PubChem SID: 161003052
• PubChem CID: 2763307

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 5.353282
• LogD (pH = 7.4): 5.353282
• Log P: 5.353282
• Molar Refractivity: 73.4138 cm^3
• Polarizability: 28.469536 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: Oil

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%