3-bromo-5-(chloromethyl)pyridine hydrochloride

• ChemBase ID: 77500
• Molecular Formular: C6H6BrCl2N
• Molecular Mass: 242.92854
• Monoisotopic Mass: 240.90606656
• SMILES: n1cc(cc(c1)CCl)Br.Cl
• Canonical SMILES: ClCc1cc(Br)cnc1.Cl
• InChI: InChI=1S/C6H5BrClN.ClH/c7-6-1-5(2-8)3-9-4-6;/h1,3-4H,2H2;1H
• InChIKey: CJAUTVHMRSAZGG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-bromo-5-(chloromethyl)pyridine hydrochloride
• IUPAC Traditional name: 3-bromo-5-(chloromethyl)pyridine hydrochloride
• Synonyms: 3-bromo-5-(chloromethyl)pyridine hydrochloride; 3-Bromo-5-(chloromethyl)pyridine hydrochloride 95%

Database IDs

• CAS Number: 39741-46-3; 120277-69-2
• MDL Number: MFCD09260933
• PubChem SID: 162042372
• PubChem CID: 12515069

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.1098802
• LogD (pH = 7.4): 2.1115468
• Log P: 2.1115682
• Molar Refractivity: 41.3908 cm^3
• Polarizability: 16.025051 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 149 - 151°C
• Hydrophobicity(logP): 2.154

Safety Information

• Storage Warning: Corrosive/Harmful

Product Information

• Purity: 95%; 95+%; 97%