4-[3-(trifluoromethyl)pyridin-2-yl]benzaldehyde

• ChemBase ID: 43131
• Molecular Formular: C13H8F3NO
• Molecular Mass: 251.2039296
• Monoisotopic Mass: 251.05579854
• SMILES: c1cnc(c(c1)C(F)(F)F)c1ccc(cc1)C=O
• Canonical SMILES: O=Cc1ccc(cc1)c1ncccc1C(F)(F)F
• InChI: InChI=1S/C13H8F3NO/c14-13(15,16)11-2-1-7-17-12(11)10-5-3-9(8-18)4-6-10/h1-8H
• InChIKey: NBWILOUASOAOPH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[3-(trifluoromethyl)pyridin-2-yl]benzaldehyde
• IUPAC Traditional name: 4-[3-(trifluoromethyl)pyridin-2-yl]benzaldehyde
• Synonyms: 4-[3-(trifluoromethyl)-2-pyridinyl]benzenecarbaldehyde; 4-[3-(Trifluoromethyl)-2-pyridinyl]-benzenecarbaldehyde

Database IDs

• CAS Number: 847446-85-9
• MDL Number: MFCD10758064
• PubChem SID: 162047894
• PubChem CID: 25918929

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.3729718
• LogD (pH = 7.4): 3.3789234
• Log P: 3.379
• Molar Refractivity: 61.223 cm^3
• Polarizability: 23.25839 Å^3
• Polar Surface Area: 29.96 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 67 - 68 °C; 67-68°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%