4-[(2-chlorophenyl)sulfanyl]aniline

• ChemBase ID: 264431
• Molecular Formular: C12H10ClNS
• Molecular Mass: 235.7325
• Monoisotopic Mass: 235.02224801
• SMILES: S(c1c(Cl)cccc1)c1ccc(N)cc1
• Canonical SMILES: Nc1ccc(cc1)Sc1ccccc1Cl
• InChI: InChI=1S/C12H10ClNS/c13-11-3-1-2-4-12(11)15-10-7-5-9(14)6-8-10/h1-8H,14H2
• InChIKey: KAYQOCCQCIIXSP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(2-chlorophenyl)sulfanyl]aniline
• IUPAC Traditional name: 4-[(2-chlorophenyl)sulfanyl]aniline
• Synonyms: 4-[(2-chlorophenyl)sulfanyl]aniline

Database IDs

• MDL Number: MFCD00094026
• PubChem SID: 164320341
• PubChem CID: 4365990

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.9309123
• LogD (pH = 7.4): 3.9370353
• Log P: 3.937114
• Molar Refractivity: 68.2473 cm^3
• Polarizability: 25.975033 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 77 - 79°C
• Hydrophobicity(logP): 4.022

Product Information

• Purity: 95%