6-(3,5-dichlorophenyl)pyridine-3-carbaldehyde

• ChemBase ID: 812162
• Molecular Formular: C12H7Cl2NO
• Molecular Mass: 252.09608
• Monoisotopic Mass: 250.99046921
• SMILES: n1cc(ccc1c1cc(cc(c1)Cl)Cl)C=O
• Canonical SMILES: O=Cc1ccc(nc1)c1cc(Cl)cc(c1)Cl
• InChI: InChI=1S/C12H7Cl2NO/c13-10-3-9(4-11(14)5-10)12-2-1-8(7-16)6-15-12/h1-7H
• InChIKey: AYRBJVNKGLHQDQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(3,5-dichlorophenyl)pyridine-3-carbaldehyde
• IUPAC Traditional name: 6-(3,5-dichlorophenyl)pyridine-3-carbaldehyde
• Synonyms: 6-(3,5-DICHLORO-PHENYL)-PYRIDINE-3-CARBALDEHYDE

Database IDs

• CAS Number: 898796-01-5

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.707488
• LogD (pH = 7.4): 3.7092187
• Log P: 3.7092407
• Molar Refractivity: 64.8589 cm^3
• Polarizability: 26.006128 Å^3
• Polar Surface Area: 29.96 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%