6-(trifluoromethyl)pyridine-2-carbaldehyde

• ChemBase ID: 98017
• Molecular Formular: C7H4F3NO
• Molecular Mass: 175.1079696
• Monoisotopic Mass: 175.02449841
• SMILES: n1c(cccc1C=O)C(F)(F)F
• Canonical SMILES: O=Cc1cccc(n1)C(F)(F)F
• InChI: InChI=1S/C7H4F3NO/c8-7(9,10)6-3-1-2-5(4-12)11-6/h1-4H
• InChIKey: OMFVRHWVFINADV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(trifluoromethyl)pyridine-2-carbaldehyde
• IUPAC Traditional name: 6-(trifluoromethyl)pyridine-2-carbaldehyde
• Synonyms: 2-Formyl-6-(trifluoromethyl)pyridine; 6-(Trifluoromethyl)picolinaldehyde; 6-(Trifluoromethyl)pyridine-2-carboxaldehyde; 6-TRIFLUOROMETHYL-PYRIDINE-2-CARBALDEHYDE

Database IDs

• CAS Number: 131747-65-4
• MDL Number: MFCD10696233
• PubChem SID: 162084490
• PubChem CID: 14761474

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.4063168
• LogD (pH = 7.4): 2.4063177
• Log P: 2.4063177
• Molar Refractivity: 35.7016 cm^3
• Polarizability: 12.70386 Å^3
• Polar Surface Area: 29.96 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Harmful/Irritant/Store under Argon/Keep Cold

Product Information

• Purity: 98%