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

• ChemBase ID: 41802
• Molecular Formular: C12H8ClF3N2O
• Molecular Mass: 288.6529296
• Monoisotopic Mass: 288.02772523
• SMILES: c1(cc(c(nc1)Oc1ccc(N)cc1)Cl)C(F)(F)F
• Canonical SMILES: Nc1ccc(cc1)Oc1ncc(cc1Cl)C(F)(F)F
• InChI: InChI=1S/C12H8ClF3N2O/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: NCHHJZDBVKYIDQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[3-chloro-5-(trifluoromethyl)pyridin-2-yl]oxy}aniline
• IUPAC Traditional name: 4-{[3-chloro-5-(trifluoromethyl)pyridin-2-yl]oxy}aniline
• Synonyms: 4-{[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy}aniline; 4-{[3-Chloro-5-(trifluoromethyl)-2-pyridinyl]-oxy}aniline; 4-{[3-Chloro-5-(trifluoromethyl)pyridin-2-yl]oxy}aniline 95%

Database IDs

• CAS Number: 71422-80-5
• MDL Number: MFCD00170933
• PubChem SID: 162046565
• PubChem CID: 2764116

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.495678
• LogD (pH = 7.4): 3.5031886
• Log P: 3.5032854
• Molar Refractivity: 65.9343 cm^3
• Polarizability: 24.033346 Å^3
• Polar Surface Area: 48.14 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 85-92°C; 90 - 92 °C; 90-92°C

Safety Information

• Storage Warning: Harmful/Irritant/Light Sensitive/Keep Cold; IRRITANT
• TSCA Listed: false

Product Information

• Purity: > 95%; >95%