3-[(4-chlorophenyl)sulfanyl]aniline

• ChemBase ID: 285846
• Molecular Formular: C12H10ClNS
• Molecular Mass: 235.7325
• Monoisotopic Mass: 235.02224801
• SMILES: S(c1cc(N)ccc1)c1ccc(Cl)cc1
• Canonical SMILES: Clc1ccc(cc1)Sc1cccc(c1)N
• InChI: InChI=1S/C12H10ClNS/c13-9-4-6-11(7-5-9)15-12-3-1-2-10(14)8-12/h1-8H,14H2
• InChIKey: BPPXVZXOUSFCSI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(4-chlorophenyl)sulfanyl]aniline
• IUPAC Traditional name: 3-[(4-chlorophenyl)sulfanyl]aniline
• Synonyms: 3-[(4-chlorophenyl)sulfanyl]aniline

Database IDs

• MDL Number: MFCD12799996
• PubChem SID: 180671377
• PubChem CID: 60875382

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.9315886
• LogD (pH = 7.4): 3.937044
• Log P: 3.937114
• Molar Refractivity: 68.2473 cm^3
• Polarizability: 25.96152 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 58 - 60°C
• Hydrophobicity(logP): 4.022

Product Information

• Purity: 95%