5-(trifluoromethyl)pyridine-2-carbaldehyde

• ChemBase ID: 29753
• Molecular Formular: C7H4F3NO
• Molecular Mass: 175.1079696
• Monoisotopic Mass: 175.02449841
• SMILES: c1(ccc(cn1)C(F)(F)F)C=O
• Canonical SMILES: O=Cc1ccc(cn1)C(F)(F)F
• InChI: InChI=1S/C7H4F3NO/c8-7(9,10)5-1-2-6(4-12)11-3-5/h1-4H
• InChIKey: JJDDVGAESNBKMY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(trifluoromethyl)pyridine-2-carbaldehyde
• IUPAC Traditional name: 5-(trifluoromethyl)pyridine-2-carbaldehyde
• Synonyms: 5-(Trifluoromethyl)pyridine-2-carboxaldehyde; 5-(Trifluoromethyl)-2-pyridinecarboxyaldehyde

Database IDs

• CAS Number: 31224-82-5
• MDL Number: MFCD07375388
• PubChem SID: 160993060
• PubChem CID: 14422792

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.020125
• LogD (pH = 7.4): 2.020463
• Log P: 2.0204673
• Molar Refractivity: 36.0736 cm^3
• Polarizability: 12.700846 Å^3
• Polar Surface Area: 29.96 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT, AIR SENSITIVE
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%; 98%