2-(4-fluorophenyl)pyridine-3-carbaldehyde

• ChemBase ID: 42717
• Molecular Formular: C12H8FNO
• Molecular Mass: 201.1964232
• Monoisotopic Mass: 201.0589921
• SMILES: c1(c(C=O)cccn1)c1ccc(cc1)F
• Canonical SMILES: O=Cc1cccnc1c1ccc(cc1)F
• InChI: InChI=1S/C12H8FNO/c13-11-5-3-9(4-6-11)12-10(8-15)2-1-7-14-12/h1-8H
• InChIKey: YKTWLDISGWOJSC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-fluorophenyl)pyridine-3-carbaldehyde
• IUPAC Traditional name: 2-(4-fluorophenyl)pyridine-3-carbaldehyde
• Synonyms: 2-(4-Fluorophenyl)nicotinaldehyde

Database IDs

• CAS Number: 885950-17-4
• MDL Number: MFCD06659613
• PubChem SID: 162047480
• PubChem CID: 2764567

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.6385715
• LogD (pH = 7.4): 2.6437864
• Log P: 2.6438534
• Molar Refractivity: 55.4657 cm^3
• Polarizability: 21.924131 Å^3
• Polar Surface Area: 29.96 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 88 - 90 °C; 88-90°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: > 95%; >95%