4-(chloromethyl)pyridine-3-carbaldehyde

• ChemBase ID: 814220
• Molecular Formular: C7H6ClNO
• Molecular Mass: 155.58164
• Monoisotopic Mass: 155.0137915
• SMILES: c1(c(cncc1)C=O)CCl
• Canonical SMILES: ClCc1ccncc1C=O
• InChI: InChI=1S/C7H6ClNO/c8-3-6-1-2-9-4-7(6)5-10/h1-2,4-5H,3H2
• InChIKey: BQONFYMVMLKWJL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(chloromethyl)pyridine-3-carbaldehyde
• IUPAC Traditional name: 4-(chloromethyl)pyridine-3-carbaldehyde
• Synonyms: 4-(chloromethyl)nicotinaldehyde

Database IDs

• CAS Number: 1196155-49-3

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.0476826
• LogD (pH = 7.4): 1.0552207
• Log P: 1.0553179
• Molar Refractivity: 40.352 cm^3
• Polarizability: 15.012476 Å^3
• Polar Surface Area: 29.96 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%