5-bromo-2-chloro-3-(chloromethyl)pyridine

• ChemBase ID: 44498
• Molecular Formular: C6H4BrCl2N
• Molecular Mass: 240.91266
• Monoisotopic Mass: 238.89041649
• SMILES: c1(c(ncc(c1)Br)Cl)CCl
• Canonical SMILES: ClCc1cc(Br)cnc1Cl
• InChI: InChI=1S/C6H4BrCl2N/c7-5-1-4(2-8)6(9)10-3-5/h1,3H,2H2
• InChIKey: VRZYGANTKSIVBU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-2-chloro-3-(chloromethyl)pyridine
• IUPAC Traditional name: 5-bromo-2-chloro-3-(chloromethyl)pyridine
• Synonyms: 5-Bromo-2-chloro-3-(chloromethyl)pyridine

Database IDs

• CAS Number: 1017782-64-7
• MDL Number: MFCD09865020
• PubChem SID: 162049261
• PubChem CID: 42544310

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.9357898
• LogD (pH = 7.4): 2.93579
• Log P: 2.93579
• Molar Refractivity: 47.2569 cm^3
• Polarizability: 18.077679 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: Oil

Safety Information

• Storage Condition: Store under N2 at 4°C
• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: >95%