3-bromo-2-chloro-5-methylpyridine

• ChemBase ID: 19119
• Molecular Formular: C6H5BrClN
• Molecular Mass: 206.4676
• Monoisotopic Mass: 204.92938885
• SMILES: c1(cnc(c(c1)Br)Cl)C
• Canonical SMILES: Cc1cnc(c(c1)Br)Cl
• InChI: InChI=1S/C6H5BrClN/c1-4-2-5(7)6(8)9-3-4/h2-3H,1H3
• InChIKey: ISNRJFOYJNIKTN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-bromo-2-chloro-5-methylpyridine
• IUPAC Traditional name: 3-bromo-2-chloro-5-methylpyridine
• Synonyms: 2-Chloro-3-bromo-5-methylpyridine; 3-Bromo-2-chloro-5-methylpyridine 97%; 3-Bromo-2-chloro-5-methylpyridine

Database IDs

• CAS Number: 17282-03-0
• MDL Number: MFCD01830664
• PubChem SID: 160982426
• PubChem CID: 285437

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.8619676
• LogD (pH = 7.4): 2.8619692
• Log P: 2.8619692
• Molar Refractivity: 42.4312 cm^3
• Polarizability: 16.071537 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 65-68°C

Safety Information

• Storage Warning: IRRITANT; Toxic
• TSCA Listed: false

Product Information

• Purity: 97%; 98%