5-bromo-2-(chloromethyl)pyridine hydrochloride

• ChemBase ID: 273683
• Molecular Formular: C6H6BrCl2N
• Molecular Mass: 242.92854
• Monoisotopic Mass: 240.90606656
• SMILES: n1c(ccc(c1)Br)CCl.Cl
• Canonical SMILES: ClCc1ccc(cn1)Br.Cl
• InChI: InChI=1S/C6H5BrClN.ClH/c7-5-1-2-6(3-8)9-4-5;/h1-2,4H,3H2;1H
• InChIKey: YDXPFHGVFYBITC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-2-(chloromethyl)pyridine hydrochloride
• IUPAC Traditional name: 5-bromo-2-(chloromethyl)pyridine hydrochloride
• Synonyms: 5-bromo-2-(chloromethyl)pyridine hydrochloride

Database IDs

• MDL Number: MFCD09753756
• PubChem SID: 164329593
• PubChem CID: 53438200

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.192674
• LogD (pH = 7.4): 2.1930354
• Log P: 2.19304
• Molar Refractivity: 40.8686 cm^3
• Polarizability: 16.02621 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 163 - 165°C
• Hydrophobicity(logP): 2.154

Product Information

• Purity: 95%