4-{[(2,4-dichlorophenyl)methyl]sulfanyl}aniline

• ChemBase ID: 44186
• Molecular Formular: C13H11Cl2NS
• Molecular Mass: 284.20414
• Monoisotopic Mass: 282.99892572
• SMILES: c1(c(CSc2ccc(N)cc2)ccc(c1)Cl)Cl
• Canonical SMILES: Nc1ccc(cc1)SCc1ccc(cc1Cl)Cl
• InChI: InChI=1S/C13H11Cl2NS/c14-10-2-1-9(13(15)7-10)8-17-12-5-3-11(16)4-6-12/h1-7H,8,16H2
• InChIKey: IJVKDFLSUZEFEU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[(2,4-dichlorophenyl)methyl]sulfanyl}aniline
• IUPAC Traditional name: 4-{[(2,4-dichlorophenyl)methyl]sulfanyl}aniline
• Synonyms: 4-[(2,4-Dichlorobenzyl)sulfanyl]aniline; 4-[(2,4-Dichlorobenzyl)thio]aniline

Database IDs

• MDL Number: MFCD02755404
• PubChem SID: 162048949
• PubChem CID: 4211728

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 4.5822015
• LogD (pH = 7.4): 4.6010756
• Log P: 4.6013217
• Molar Refractivity: 77.7887 cm^3
• Polarizability: 29.67432 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: >95%