4-{[3-chloro-5-(trifluoromethyl)pyridin-2-yl]sulfanyl}aniline

• ChemBase ID: 51335
• Molecular Formular: C12H8ClF3N2S
• Molecular Mass: 304.7185296
• Monoisotopic Mass: 304.00488161
• SMILES: C(c1cc(c(nc1)Sc1ccc(N)cc1)Cl)(F)(F)F
• Canonical SMILES: Nc1ccc(cc1)Sc1ncc(cc1Cl)C(F)(F)F
• InChI: InChI=1S/C12H8ClF3N2S/c13-10-5-7(12(14,15)16)6-18-11(10)19-9-3-1-8(17)2-4-9/h1-6H,17H2
• InChIKey: XVXIISPKZDCVBC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[3-chloro-5-(trifluoromethyl)pyridin-2-yl]sulfanyl}aniline
• IUPAC Traditional name: 4-{[3-chloro-5-(trifluoromethyl)pyridin-2-yl]sulfanyl}aniline
• Synonyms: 4-{[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl}aniline; 4-{[3-Chloro-5-(trifluoromethyl)-2-pyridinyl]-sulfanyl}aniline; 4-{[3-Chloro-5-(trifluoromethyl)pyridin-2-yl]sulphanyl}aniline; 2-[(4-Aminophenyl)sulphanyl]-3-chloro-5-(trifluoromethyl)pyridine; 4-Aminophenyl 3-chloro-5-(trifluoromethyl)pyridin-2-yl sulphide; 4-{[3-Chloro-5-(trifluoromethyl)pyridin-2-yl]thio}aniline

Database IDs

• MDL Number: MFCD13459218
• PubChem SID: 162056098
• PubChem CID: 50853241

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.1893086
• LogD (pH = 7.4): 4.1917167
• Log P: 4.1917477
• Molar Refractivity: 72.3776 cm^3
• Polarizability: 26.251762 Å^3
• Polar Surface Area: 38.91 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 120 - 122 °C; 120-122°C

Safety Information

• Storage Warning: Harmful/Light Sensitive/Keep Cold/Store under Argon; IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%