4-(trifluoromethyl)pyridine-2-carbaldehyde

• ChemBase ID: 65466
• Molecular Formular: C7H4F3NO
• Molecular Mass: 175.1079696
• Monoisotopic Mass: 175.02449841
• SMILES: c1cnc(cc1C(F)(F)F)C=O
• Canonical SMILES: O=Cc1nccc(c1)C(F)(F)F
• InChI: InChI=1S/C7H4F3NO/c8-7(9,10)5-1-2-11-6(3-5)4-12/h1-4H
• InChIKey: FKNSTSIMTSEJOD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(trifluoromethyl)pyridine-2-carbaldehyde
• IUPAC Traditional name: 4-(trifluoromethyl)pyridine-2-carbaldehyde
• Synonyms: 4-(Trifluoromethyl)pyridine-2-carbaldehyde; 4-(trifluoromethyl)picolinaldehyde

Database IDs

• CAS Number: 132470-83-8
• MDL Number: MFCD11848102
• PubChem SID: 162031205
• PubChem CID: 14761471

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.018142
• LogD (pH = 7.4): 2.020438
• Log P: 2.0204673
• Molar Refractivity: 36.0736 cm^3
• Polarizability: 12.700122 Å^3
• Polar Surface Area: 29.96 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: oil °C

Safety Information

• Storage Condition: Store at 4°C
• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; 95+%; 98%