4-[(trifluoromethyl)sulfanyl]aniline hydrochloride

• ChemBase ID: 251097
• Molecular Formular: C7H7ClF3NS
• Molecular Mass: 229.6503896
• Monoisotopic Mass: 228.99398257
• SMILES: C(Sc1ccc(N)cc1)(F)(F)F.Cl
• Canonical SMILES: FC(Sc1ccc(cc1)N)(F)F.Cl
• InChI: InChI=1S/C7H6F3NS.ClH/c8-7(9,10)12-6-3-1-5(11)2-4-6;/h1-4H,11H2;1H
• InChIKey: DNHBYCAWANILOG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD08486299
• PubChem SID: 164307007
• PubChem CID: 71758701

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.1100693
• LogD (pH = 7.4): 3.1130085
• Log P: 3.1130462
• Molar Refractivity: 43.7439 cm^3
• Polarizability: 15.708944 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 85 - 89°C
• Hydrophobicity(logP): 2.583

Product Information

• Purity: 95%