5-(chloromethyl)pyridine-3-carbaldehyde

• ChemBase ID: 814219
• Molecular Formular: C7H6ClNO
• Molecular Mass: 155.58164
• Monoisotopic Mass: 155.0137915
• SMILES: c1c(cncc1CCl)C=O
• Canonical SMILES: ClCc1cncc(c1)C=O
• InChI: InChI=1S/C7H6ClNO/c8-2-6-1-7(5-10)4-9-3-6/h1,3-5H,2H2
• InChIKey: BEZGXTGHXQXFJW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(chloromethyl)pyridine-3-carbaldehyde
• IUPAC Traditional name: 5-(chloromethyl)pyridine-3-carbaldehyde
• Synonyms: 5-(chloromethyl)nicotinaldehyde

Database IDs

• CAS Number: 1196157-43-3

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.0505967
• LogD (pH = 7.4): 1.055258
• Log P: 1.0553179
• Molar Refractivity: 40.352 cm^3
• Polarizability: 15.012427 Å^3
• Polar Surface Area: 29.96 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%