5-bromo-2-chloro-3-methoxypyridine

• ChemBase ID: 32438
• Molecular Formular: C6H5BrClNO
• Molecular Mass: 222.467
• Monoisotopic Mass: 220.92430347
• SMILES: c1(cnc(c(c1)OC)Cl)Br
• Canonical SMILES: COc1cc(Br)cnc1Cl
• InChI: InChI=1S/C6H5BrClNO/c1-10-5-2-4(7)3-9-6(5)8/h2-3H,1H3
• InChIKey: GFJMOZYIDADKLJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 286947-03-3
• MDL Number: MFCD08234976
• PubChem SID: 160995745
• PubChem CID: 16748108

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.1908762
• LogD (pH = 7.4): 2.1908765
• Log P: 2.1908765
• Molar Refractivity: 43.8532 cm^3
• Polarizability: 16.917845 Å^3
• Polar Surface Area: 22.12 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Harmful/Irritant; IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%; 97%; 98%
• Empirical Formula (Hill Notation): C6H5BrClNO

DETAILS

Sigma Aldrich - ADE000439

Other Notes
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