3-bromo-2-chloro-4-methylpyridine

• ChemBase ID: 70265
• Molecular Formular: C6H5BrClN
• Molecular Mass: 206.4676
• Monoisotopic Mass: 204.92938885
• SMILES: c1(c(c(ccn1)C)Br)Cl
• Canonical SMILES: Cc1ccnc(c1Br)Cl
• InChI: InChI=1S/C6H5BrClN/c1-4-2-3-9-6(8)5(4)7/h2-3H,1H3
• InChIKey: QPFHYDFGKXHWIN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-bromo-2-chloro-4-methylpyridine
• IUPAC Traditional name: 3-bromo-2-chloro-4-methylpyridine
• Synonyms: 2-Chloro-3-bromo-4-methylpyridine

Database IDs

• CAS Number: 55404-31-4
• MDL Number: MFCD04112511
• PubChem SID: 162035988
• PubChem CID: 40425119

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.861964
• LogD (pH = 7.4): 2.8619692
• Log P: 2.8619692
• Molar Refractivity: 42.4312 cm^3
• Polarizability: 16.074215 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%; 98%