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

• ChemBase ID: 51337
• Molecular Formular: C12H8ClF3N2OS
• Molecular Mass: 320.7179296
• Monoisotopic Mass: 319.99979623
• SMILES: c1(S(=O)c2ccc(N)cc2)ncc(C(F)(F)F)cc1Cl
• Canonical SMILES: Nc1ccc(cc1)S(=O)c1ncc(cc1Cl)C(F)(F)F
• InChI: InChI=1S/C12H8ClF3N2OS/c13-10-5-7(12(14,15)16)6-18-11(10)20(19)9-3-1-8(17)2-4-9/h1-6H,17H2
• InChIKey: YAOSSDBUIGFYHS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[3-chloro-5-(trifluoromethyl)pyridin-2-yl]sulfinyl}aniline
• IUPAC Traditional name: 4-[3-chloro-5-(trifluoromethyl)pyridin-2-ylsulfinyl]aniline
• Synonyms: 4-{[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfinyl}aniline; 4-{[3-Chloro-5-(trifluoromethyl)-2-pyridinyl]-sulfinyl}aniline; 2-[(4-Aminophenyl)sulphinyl]-3-chloro-5-(trifluoromethyl)pyridine; 4-Aminophenyl 3-chloro-5-(trifluoromethyl)pyridin-2-yl sulphoxide; 4-{[3-Chloro-5-(trifluoromethyl)pyridin-2-yl]sulphinyl}aniline

Database IDs

• MDL Number: MFCD16140341
• PubChem SID: 162056100
• PubChem CID: 50853254

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.8171632
• LogD (pH = 7.4): 2.8176
• Log P: 2.8176055
• Molar Refractivity: 73.7493 cm^3
• Polarizability: 27.045908 Å^3
• Polar Surface Area: 55.98 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/Irritant/Light Sensitive/Keep Cold/Store under Argon; IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%