5-chloro-2-[(4-fluorophenyl)sulfanyl]aniline

• ChemBase ID: 234263
• Molecular Formular: C12H9ClFNS
• Molecular Mass: 253.7229632
• Monoisotopic Mass: 253.01282619
• SMILES: c1(c(cc(cc1)Cl)N)Sc1ccc(F)cc1
• Canonical SMILES: Fc1ccc(cc1)Sc1ccc(cc1N)Cl
• InChI: InChI=1S/C12H9ClFNS/c13-8-1-6-12(11(15)7-8)16-10-4-2-9(14)3-5-10/h1-7H,15H2
• InChIKey: CRZYJKQLOBCQQV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloro-2-[(4-fluorophenyl)sulfanyl]aniline
• IUPAC Traditional name: 5-chloro-2-[(4-fluorophenyl)sulfanyl]aniline
• Synonyms: 5-chloro-2-[(4-fluorophenyl)thio]aniline

Database IDs

• MDL Number: MFCD06357413
• PubChem SID: 164290173
• PubChem CID: 3726937

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 4.079544
• LogD (pH = 7.4): 4.0798125
• Log P: 4.079816
• Molar Refractivity: 68.4637 cm^3
• Polarizability: 25.620884 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.451

Product Information

• Purity: 95%