5-bromo-2-chloro-3-methylpyridine

• ChemBase ID: 19159
• Molecular Formular: C6H5BrClN
• Molecular Mass: 206.4676
• Monoisotopic Mass: 204.92938885
• SMILES: c1(c(cc(cn1)Br)C)Cl
• Canonical SMILES: Brc1cnc(c(c1)C)Cl
• InChI: InChI=1S/C6H5BrClN/c1-4-2-5(7)3-9-6(4)8/h2-3H,1H3
• InChIKey: YTSKHJMMNFPBBZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-2-chloro-3-methylpyridine
• IUPAC Traditional name: 5-bromo-2-chloro-3-methylpyridine
• Synonyms: 5-Bromo-2-chloro-3-methylpyridine; 5-Bromo-2-chloro-3-picoline

Database IDs

• CAS Number: 29241-60-9
• MDL Number: MFCD03095093
• PubChem SID: 160982466
• PubChem CID: 285434

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.861968
• LogD (pH = 7.4): 2.8619692
• Log P: 2.8619692
• Molar Refractivity: 42.4312 cm^3
• Polarizability: 16.058622 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 40-44°C

Safety Information

• Storage Warning: IRRITANT; Irritant/Keep Cold
• TSCA Listed: false

Product Information

• Purity: 98%