3,5-dibromo-2,6-dimethoxypyridine

• ChemBase ID: 296496
• Molecular Formular: C7H7Br2NO2
• Molecular Mass: 296.94398
• Monoisotopic Mass: 294.88435247
• SMILES: COc1c(cc(c(n1)OC)Br)Br
• Canonical SMILES: COc1nc(OC)c(cc1Br)Br
• InChI: InChI=1S/C7H7Br2NO2/c1-11-6-4(8)3-5(9)7(10-6)12-2/h3H,1-2H3
• InChIKey: SQWUBNSHUMRETN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,5-dibromo-2,6-dimethoxypyridine
• IUPAC Traditional name: 3,5-dibromo-2,6-dimethoxypyridine
• Synonyms: 3,5-Dibromo-2,6-dimethoxypyridine; 3,5-二溴-2,6-二甲氧基吡啶

Database IDs

• CAS Number: 16727-44-9
• MDL Number: MFCD00955954
• PubChem SID: 180682027
• PubChem CID: 42553050

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.1666512
• LogD (pH = 7.4): 3.1666512
• Log P: 3.1666512
• Molar Refractivity: 52.7001 cm^3
• Polarizability: 20.566196 Å^3
• Polar Surface Area: 31.35 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 85-87°C

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 99%