4-(trifluoromethyl)pyridine-3-carbaldehyde

• ChemBase ID: 100443
• Molecular Formular: C7H4F3NO
• Molecular Mass: 175.1079696
• Monoisotopic Mass: 175.02449841
• SMILES: n1cc(c(cc1)C(F)(F)F)C=O
• Canonical SMILES: O=Cc1cnccc1C(F)(F)F
• InChI: InChI=1S/C7H4F3NO/c8-7(9,10)6-1-2-11-3-5(6)4-12/h1-4H
• InChIKey: LNHXJOJOYYLHIW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(trifluoromethyl)pyridine-3-carbaldehyde
• IUPAC Traditional name: 4-(trifluoromethyl)pyridine-3-carbaldehyde
• Synonyms: 3-Formyl-4-(trifluoromethyl)pyridine; 4-(Trifluoromethyl)nicotinaldehyde 95%; 4-(Trifluoromethyl)pyridine-3-carboxaldehyde; 4-TRIFLUOROMETHYL-3-FORMYLPYRIDINE

Database IDs

• CAS Number: 1083197-78-7
• MDL Number: MFCD07781251
• PubChem SID: 162086541
• PubChem CID: 21354724

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.3404931
• LogD (pH = 7.4): 1.3458554
• Log P: 1.3459243
• Molar Refractivity: 36.4588 cm^3
• Polarizability: 12.697118 Å^3
• Polar Surface Area: 29.96 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Harmful/Store under Argon

Product Information

• Purity: 98%