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

• ChemBase ID: 42718
• Molecular Formular: C12H8ClNO
• Molecular Mass: 217.65102
• Monoisotopic Mass: 217.02944156
• SMILES: c1(c(C=O)cccn1)c1ccc(cc1)Cl
• Canonical SMILES: O=Cc1cccnc1c1ccc(cc1)Cl
• InChI: InChI=1S/C12H8ClNO/c13-11-5-3-9(4-6-11)12-10(8-15)2-1-7-14-12/h1-8H
• InChIKey: PJNJVFWVQRIGKX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-chlorophenyl)pyridine-3-carbaldehyde
• IUPAC Traditional name: 2-(4-chlorophenyl)pyridine-3-carbaldehyde
• Synonyms: 2-(4-Chlorophenyl)nicotinaldehyde

Database IDs

• MDL Number: MFCD06659614
• PubChem SID: 162047481
• PubChem CID: 2764568

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.100559
• LogD (pH = 7.4): 3.1051373
• Log P: 3.105196
• Molar Refractivity: 60.0541 cm^3
• Polarizability: 24.147997 Å^3
• Polar Surface Area: 29.96 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 91 - 94 °C; 91-94°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: > 95%; >95%