4-[(difluoromethyl)sulfanyl]aniline hydrochloride

• ChemBase ID: 255212
• Molecular Formular: C7H8ClF2NS
• Molecular Mass: 211.6599264
• Monoisotopic Mass: 211.00340438
• SMILES: C(Sc1ccc(N)cc1)(F)F.Cl
• Canonical SMILES: FC(Sc1ccc(cc1)N)F.Cl
• InChI: InChI=1S/C7H7F2NS.ClH/c8-7(9)11-6-3-1-5(10)2-4-6;/h1-4,7H,10H2;1H
• InChIKey: SWJSXYKJQHZHTP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(difluoromethyl)sulfanyl]aniline hydrochloride
• IUPAC Traditional name: 4-[(difluoromethyl)sulfanyl]aniline hydrochloride
• Synonyms: 4-[(difluoromethyl)thio]aniline hydrochloride

Database IDs

• MDL Number: MFCD09971488
• PubChem SID: 164311122
• PubChem CID: 21114626

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

• Melting Point: 222 - 224°C
• Hydrophobicity(logP): 1.92

Product Information

• Purity: 95%