4-[(difluoromethyl)sulfanyl]aniline

• ChemBase ID: 96789
• Molecular Formular: C7H7F2NS
• Molecular Mass: 175.1989864
• Monoisotopic Mass: 175.02672667
• SMILES: Nc1ccc(cc1)SC(F)F
• Canonical SMILES: FC(Sc1ccc(cc1)N)F
• InChI: InChI=1S/C7H7F2NS/c8-7(9)11-6-3-1-5(10)2-4-6/h1-4,7H,10H2
• InChIKey: ODJCIHKBMUREOC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(difluoromethyl)sulfanyl]aniline
• IUPAC Traditional name: 4-[(difluoromethyl)sulfanyl]aniline
• Synonyms: 4-(Difluoromethylsulphanyl)phenylamine; 4-Aminophenyl difluoromethyl sulphide; 4-(Difluoromethylthio)aniline 98%; 4-Difluoromethylsulfanyl-phenylamine

Database IDs

• CAS Number: 24933-60-6
• MDL Number: MFCD01074361
• PubChem SID: 162083437
• PubChem CID: 3689135

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.8246744
• LogD (pH = 7.4): 2.8319967
• Log P: 2.8320909
• Molar Refractivity: 43.6951 cm^3
• Polarizability: 15.833635 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 64°C
• Hydrophobicity(logP): 1.92

Safety Information

• Storage Warning: Toxic

Product Information

• Purity: 95%