5-bromo-3-iodo-2-methoxypyridine

• ChemBase ID: 16273
• Molecular Formular: C6H5BrINO
• Molecular Mass: 313.91847
• Monoisotopic Mass: 312.85992379
• SMILES: c1(cnc(c(c1)I)OC)Br
• Canonical SMILES: COc1ncc(cc1I)Br
• InChI: InChI=1S/C6H5BrINO/c1-10-6-5(8)2-4(7)3-9-6/h2-3H,1H3
• InChIKey: ZKVDYKJRRHTPLT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-3-iodo-2-methoxypyridine
• IUPAC Traditional name: 5-bromo-3-iodo-2-methoxypyridine
• Synonyms: 5-Bromo-3-iodo-2-methoxypyridine; 5-Bromo-3-iodo-2-methoxy-pyridine; 5-BROMO-3-IODO-2-METHOXYPYRIDINE; 5-Bromo-3-iodo-2-methoxy-pyridine; 5-溴-3-碘-2-甲氧基吡啶

Database IDs

• CAS Number: 578007-66-6
• MDL Number: MFCD05663522
• PubChem SID: 160979580
• PubChem CID: 1519406

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.8900561
• LogD (pH = 7.4): 2.8900568
• Log P: 2.8900568
• Molar Refractivity: 51.6631 cm^3
• Polarizability: 20.39248 Å^3
• Polar Surface Area: 22.12 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 81.7-81.9°C

Safety Information

• Storage Warning: IRRITANT
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P280G-P305+P351+P338

Product Information

• Purity: 97%; 98%
• Empirical Formula (Hill Notation): C6H5BrINO

DETAILS

Sigma Aldrich - ADE000276

Other Notes
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