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

• ChemBase ID: 40190
• Molecular Formular: C13H7ClF3NO2
• Molecular Mass: 301.6483896
• Monoisotopic Mass: 301.01174081
• SMILES: c1(cnc(c(c1)Cl)Oc1ccc(cc1)C=O)C(F)(F)F
• Canonical SMILES: O=Cc1ccc(cc1)Oc1ncc(cc1Cl)C(F)(F)F
• InChI: InChI=1S/C13H7ClF3NO2/c14-11-5-9(13(15,16)17)6-18-12(11)20-10-3-1-8(7-19)2-4-10/h1-7H
• InChIKey: PDNCREKLEIAJBY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 950994-19-1
• MDL Number: MFCD09607890
• PubChem SID: 162044953
• PubChem CID: 24213726

CALCULATED PROPERTIES

• LogD (pH = 7.4): 4.0447135
• Log P: 4.0447135
• Molar Refractivity: 67.8179 cm^3
• Polarizability: 24.824883 Å^3
• Polar Surface Area: 39.19 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.0447135

PROPERTIES

Physical Property

• Boiling Point: 106 °C @ 0.1 mBar; 106°C/0.075mm; 106°C/0.1mm

Safety Information

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

Product Information

• Purity: >95%