6-(chloromethyl)pyridine-2-carbaldehyde

• ChemBase ID: 804254
• Molecular Formular: C7H6ClNO
• Molecular Mass: 155.58164
• Monoisotopic Mass: 155.0137915
• SMILES: n1c(cccc1CCl)C=O
• Canonical SMILES: ClCc1cccc(n1)C=O
• InChI: InChI=1S/C7H6ClNO/c8-4-6-2-1-3-7(5-10)9-6/h1-3,5H,4H2
• InChIKey: NTSHGAIJIVCWSJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(chloromethyl)pyridine-2-carbaldehyde
• IUPAC Traditional name: 6-(chloromethyl)pyridine-2-carbaldehyde
• Synonyms: 6-(CHLOROMETHYL)PYRIDINE-2-CARBALDEHYDE

Database IDs

• CAS Number: 140133-60-4

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.81086
• LogD (pH = 7.4): 1.8113269
• Log P: 1.8113328
• Molar Refractivity: 39.4446 cm^3
• Polarizability: 15.018208 Å^3
• Polar Surface Area: 29.96 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%