5-(chloromethyl)pyridine-2-carbaldehyde

• ChemBase ID: 802133
• Molecular Formular: C7H6ClNO
• Molecular Mass: 155.58164
• Monoisotopic Mass: 155.0137915
• SMILES: n1c(ccc(c1)CCl)C=O
• Canonical SMILES: ClCc1ccc(nc1)C=O
• InChI: InChI=1S/C7H6ClNO/c8-3-6-1-2-7(5-10)9-4-6/h1-2,4-5H,3H2
• InChIKey: ALDZVBVUEXXNLP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(chloromethyl)pyridine-2-carbaldehyde
• IUPAC Traditional name: 5-(chloromethyl)pyridine-2-carbaldehyde
• Synonyms: 5-(CHLOROMETHYL)PYRIDINE-2-CARBALDEHYDE

Database IDs

• CAS Number: 754920-10-0

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.7277656
• LogD (pH = 7.4): 1.7298344
• Log P: 1.7298609
• Molar Refractivity: 39.9668 cm^3
• Polarizability: 15.016924 Å^3
• Polar Surface Area: 29.96 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%