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

• ChemBase ID: 43366
• Molecular Formular: C12H6Cl3F3N2O
• Molecular Mass: 357.5430496
• Monoisotopic Mass: 355.94978052
• SMILES: c1(cnc(c(c1)Cl)Oc1c(cc(cc1Cl)N)Cl)C(F)(F)F
• Canonical SMILES: Nc1cc(Cl)c(c(c1)Cl)Oc1ncc(cc1Cl)C(F)(F)F
• InChI: InChI=1S/C12H6Cl3F3N2O/c13-7-2-6(19)3-8(14)10(7)21-11-9(15)1-5(4-20-11)12(16,17)18/h1-4H,19H2
• InChIKey: KCLWRVQIRVOVLJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,5-dichloro-4-{[3-chloro-5-(trifluoromethyl)pyridin-2-yl]oxy}aniline
• IUPAC Traditional name: 3,5-dichloro-4-{[3-chloro-5-(trifluoromethyl)pyridin-2-yl]oxy}aniline
• Synonyms: 3,5-Dichloro-4-{[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy}phenylamine

Database IDs

• MDL Number: MFCD11553026
• PubChem SID: 162048129
• PubChem CID: 15574452

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.710801
• LogD (pH = 7.4): 4.7113676
• Log P: 4.7113748
• Molar Refractivity: 75.5439 cm^3
• Polarizability: 28.053135 Å^3
• Polar Surface Area: 48.14 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 143 - 146 °C; 143-146°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%