4-{[(3,4-dichlorophenyl)methyl]sulfanyl}aniline

• ChemBase ID: 44282
• Molecular Formular: C13H11Cl2NS
• Molecular Mass: 284.20414
• Monoisotopic Mass: 282.99892572
• SMILES: c1(c(ccc(c1)CSc1ccc(N)cc1)Cl)Cl
• Canonical SMILES: Nc1ccc(cc1)SCc1ccc(c(c1)Cl)Cl
• InChI: InChI=1S/C13H11Cl2NS/c14-12-6-1-9(7-13(12)15)8-17-11-4-2-10(16)3-5-11/h1-7H,8,16H2
• InChIKey: SIYQOFPSXMRXTP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[(3,4-dichlorophenyl)methyl]sulfanyl}aniline
• IUPAC Traditional name: 4-{[(3,4-dichlorophenyl)methyl]sulfanyl}aniline
• Synonyms: 4-[(3,4-Dichlorobenzyl)sulfanyl]aniline; 4-[(3,4-Dichlorobenzyl)thio]aniline

Database IDs

• MDL Number: MFCD02755403
• PubChem SID: 162049045
• PubChem CID: 4208343

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 4.582071
• LogD (pH = 7.4): 4.6010737
• Log P: 4.6013217
• Molar Refractivity: 77.7887 cm^3
• Polarizability: 29.699392 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 89 - 90 °C; 89-90°C

Safety Information

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

Product Information

• Purity: >95%