3-(trifluoromethyl)pyridine-2-carbaldehyde

• ChemBase ID: 99422
• Molecular Formular: C7H4F3NO
• Molecular Mass: 175.1079696
• Monoisotopic Mass: 175.02449841
• SMILES: n1c(c(ccc1)C(F)(F)F)C=O
• Canonical SMILES: O=Cc1ncccc1C(F)(F)F
• InChI: InChI=1S/C7H4F3NO/c8-7(9,10)5-2-1-3-11-6(5)4-12/h1-4H
• InChIKey: FIIIEUQXYKDPRD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(trifluoromethyl)pyridine-2-carbaldehyde
• IUPAC Traditional name: 3-(trifluoromethyl)pyridine-2-carbaldehyde
• Synonyms: 3-(Trifluoromethyl)picolinaldehyde; 3-(Trifluoromethyl)pyridine-2-carboxaldehyde; 3-(trifluoromethyl)pyridine-2-carbaldehyde; 3-TRIFLUOROMETHYL-2-FORMYLPYRIDINE

Database IDs

• CAS Number: 131747-62-1
• MDL Number: MFCD07375387
• PubChem SID: 162085690
• PubChem CID: 14761470

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.0196474
• LogD (pH = 7.4): 2.020457
• Log P: 2.0204673
• Molar Refractivity: 36.0736 cm^3
• Polarizability: 12.701639 Å^3
• Polar Surface Area: 29.96 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.542

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 95%; 95+%; 98%