5-chloro-2-(phenylsulfanyl)aniline

• ChemBase ID: 231968
• Molecular Formular: C12H10ClNS
• Molecular Mass: 235.7325
• Monoisotopic Mass: 235.02224801
• SMILES: c1(c(cc(cc1)Cl)N)Sc1ccccc1
• Canonical SMILES: Clc1ccc(c(c1)N)Sc1ccccc1
• InChI: InChI=1S/C12H10ClNS/c13-9-6-7-12(11(14)8-9)15-10-4-2-1-3-5-10/h1-8H,14H2
• InChIKey: RIEQPYFIRMWZRX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloro-2-(phenylsulfanyl)aniline
• IUPAC Traditional name: 5-chloro-2-(phenylsulfanyl)aniline
• Synonyms: 5-Chloro-2-phenylsulfanyl-phenylamine

Database IDs

• CAS Number: 4235-20-5
• MDL Number: MFCD01073765
• PubChem SID: 164287878
• PubChem CID: 2063717

CALCULATED PROPERTIES

• LogD (pH = 7.4): 3.9371088
• Log P: 3.937114
• Molar Refractivity: 68.2473 cm^3
• Polarizability: 25.96324 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.9366992

PROPERTIES

Physical Property

• Melting Point: 62 - 64°C
• Hydrophobicity(logP): 4.263

Product Information

• Purity: 95%