4-bromo-2-methoxypyridine

• ChemBase ID: 64384
• Molecular Formular: C6H6BrNO
• Molecular Mass: 188.02194
• Monoisotopic Mass: 186.96327582
• SMILES: c1c(nccc1Br)OC
• Canonical SMILES: COc1cc(Br)ccn1
• InChI: InChI=1S/C6H6BrNO/c1-9-6-4-5(7)2-3-8-6/h2-4H,1H3
• InChIKey: YFTGMMXMLPTTAY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromo-2-methoxypyridine
• IUPAC Traditional name: 4-bromo-2-methoxypyridine
• Synonyms: 4-Bromo-2-methoxypyridine

Database IDs

• CAS Number: 100367-39-3
• MDL Number: MFCD08277268
• PubChem SID: 162030123
• PubChem CID: 14062309

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.9610192
• LogD (pH = 7.4): 1.9611111
• Log P: 1.9611123
• Molar Refractivity: 38.3006 cm^3
• Polarizability: 14.851071 Å^3
• Polar Surface Area: 22.12 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

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

Product Information

• Purity: 95%; 95+%; 98%