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

• ChemBase ID: 40418
• Molecular Formular: C12H7ClF3NO2
• Molecular Mass: 289.6376896
• Monoisotopic Mass: 289.01174081
• SMILES: c1(cc(c(nc1)Oc1cc(ccc1)O)Cl)C(F)(F)F
• Canonical SMILES: Oc1cccc(c1)Oc1ncc(cc1Cl)C(F)(F)F
• InChI: InChI=1S/C12H7ClF3NO2/c13-10-4-7(12(14,15)16)6-17-11(10)19-9-3-1-2-8(18)5-9/h1-6,18H
• InChIKey: PQPVBXCOPBPDTC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 95711-07-2
• MDL Number: MFCD00172750
• PubChem SID: 162045181
• PubChem CID: 2782994

CALCULATED PROPERTIES

• Acid pKa: 9.057104
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.0285263
• LogD (pH = 7.4): 4.019244
• Log P: 4.028646
• Molar Refractivity: 63.2148 cm^3
• Polarizability: 23.557579 Å^3
• Polar Surface Area: 42.35 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 100 - 102 °C; 100-102°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: >95%