6-[3-(trifluoromethyl)phenoxy]pyridine-3-carbaldehyde

• ChemBase ID: 40598
• Molecular Formular: C13H8F3NO2
• Molecular Mass: 267.2033296
• Monoisotopic Mass: 267.05071316
• SMILES: c1(cc(Oc2ncc(C=O)cc2)ccc1)C(F)(F)F
• Canonical SMILES: O=Cc1ccc(nc1)Oc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C13H8F3NO2/c14-13(15,16)10-2-1-3-11(6-10)19-12-5-4-9(8-18)7-17-12/h1-8H
• InChIKey: DRUGLLSGNJQMBN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-[3-(trifluoromethyl)phenoxy]pyridine-3-carbaldehyde
• IUPAC Traditional name: 6-[3-(trifluoromethyl)phenoxy]pyridine-3-carbaldehyde
• Synonyms: 6-[3-(Trifluoromethyl)phenoxy]nicotinaldehyde

Database IDs

• CAS Number: 338967-16-1
• MDL Number: MFCD00974920
• PubChem SID: 162045361
• PubChem CID: 2777577

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.440663
• LogD (pH = 7.4): 3.4406688
• Log P: 3.4406688
• Molar Refractivity: 63.0131 cm^3
• Polarizability: 22.811275 Å^3
• Polar Surface Area: 39.19 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 51 - 54 °C; 51-54°C

Safety Information

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

Product Information

• Purity: >95%